5-amino-1-(1-chloro-3-hydroxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide

C71H74ClF3N16O8S — CID 163912207

IUPAC5-amino-1-(1-chloro-3-hydroxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESCc1ccccc1C(=O)NCc1ccc(-c2nn(C(CO)CCl)c(N)c2C(N)=O)cc1.Cc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCC(O)(C(F)(F)F)CC3)c(N)c2C(N)=O)cc1.Cc1csc(-n2nc(-c3ccc(CNC(=O)c4ccccc4C)cc3)c(C(N)=O)c2N)n1
InChIInChI=1S/C26H28F3N5O3.C23H22N6O2S.C22H24ClN5O3/c1-15-4-2-3-5-19(15)24(36)32-14-16-6-8-17(9-7-16)21-20(23(31)35)22(30)34(33-21)18-10-12-25(37,13-11-18)26(27,28)29;1-13-5-3-4-6-17(13)22(31)26-11-15-7-9-16(10-8-15)19-18(21(25)30)20(24)29(28-19)23-27-14(2)12-32-23;1-13-4-2-3-5-17(13)22(31)26-11-14-6-8-15(9-7-14)19-18(21(25)30)20(24)28(27-19)16(10-23)12-29/h2-9,18,37H,10-14,30H2,1H3,(H2,31,35)(H,32,36);3-10,12H,11,24H2,1-2H3,(H2,25,30)(H,26,31);2-9,16,29H,10-12,24H2,1H3,(H2,25,30)(H,26,31)
InChIKeyQTBZLQCBRYQJCX-UHFFFAOYSA-N
MW1403.99 g/mol
LogP9.34
Rot. Bonds20

About 5-amino-1-(1-chloro-3-hydroxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide

5-amino-1-(1-chloro-3-hydroxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide (PubChem CID 163912207) has the molecular formula C71H74ClF3N16O8S and a molecular weight of 1403.99 g/mol. Its IUPAC name is 5-amino-1-(1-chloro-3-hydroxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(1-chloro-3-hydroxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide
PubChem CID163912207
Molecular FormulaC71H74ClF3N16O8S
Molecular Weight1403.99 g/mol
Exact Mass1402.52
IUPAC Name5-amino-1-(1-chloro-3-hydroxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide
SMILESCc1ccccc1C(=O)NCc1ccc(-c2nn(C(CO)CCl)c(N)c2C(N)=O)cc1.Cc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCC(O)(C(F)(F)F)CC3)c(N)c2C(N)=O)cc1.Cc1csc(-n2nc(-c3ccc(CNC(=O)c4ccccc4C)cc3)c(C(N)=O)c2N)n1
InChIInChI=1S/C26H28F3N5O3.C23H22N6O2S.C22H24ClN5O3/c1-15-4-2-3-5-19(15)24(36)32-14-16-6-8-17(9-7-16)21-20(23(31)35)22(30)34(33-21)18-10-12-25(37,13-11-18)26(27,28)29;1-13-5-3-4-6-17(13)22(31)26-11-15-7-9-16(10-8-15)19-18(21(25)30)20(24)29(28-19)23-27-14(2)12-32-23;1-13-4-2-3-5-17(13)22(31)26-11-14-6-8-15(9-7-14)19-18(21(25)30)20(24)28(27-19)16(10-23)12-29/h2-9,18,37H,10-14,30H2,1H3,(H2,31,35)(H,32,36);3-10,12H,11,24H2,1-2H3,(H2,25,30)(H,26,31);2-9,16,29H,10-12,24H2,1H3,(H2,25,30)(H,26,31)
InChIKeyQTBZLQCBRYQJCX-UHFFFAOYSA-N
XLogP9.34
TPSA401.44 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001403.99
LogP ≤ 59.34
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(1-chloro-3-hydroxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(1-chloro-3-hydroxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide (CID 163912207) is 5-amino-1-(1-chloro-3-hydroxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(1-chloro-3-hydroxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(1-chloro-3-hydroxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide is Cc1ccccc1C(=O)NCc1ccc(-c2nn(C(CO)CCl)c(N)c2C(N)=O)cc1.Cc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCC(O)(C(F)(F)F)CC3)c(N)c2C(N)=O)cc1.Cc1csc(-n2nc(-c3ccc(CNC(=O)c4ccccc4C)cc3)c(C(N)=O)c2N)n1.
What is the InChIKey of 5-amino-1-(1-chloro-3-hydroxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide?
The InChIKey is QTBZLQCBRYQJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O3.C23H22N6O2S.C22H24ClN5O3/c1-15-4-2-3-5-19(15)24(36)32-14-16-6-8-17(9-7-16)21-20(23(31)35)22(30)34(33-21)18-10-12-25(37,13-11-18)26(27,28)29;1-13-5-3-4-6-17(13)22(31)26-11-15-7-9-16(10-8-15)19-18(21(25)30)20(24)29(28-19)23-27-14(2)12-32-23;1-13-4-2-3-5-17(13)22(31)26-11-14-6-8-15(9-7-14)19-18(21(25)30)20(24)28(27-19)16(10-23)12-29/h2-9,18,37H,10-14,30H2,1H3,(H2,31,35)(H,32,36);3-10,12H,11,24H2,1-2H3,(H2,25,30)(H,26,31);2-9,16,29H,10-12,24H2,1H3,(H2,25,30)(H,26,31).
What are the key properties of 5-amino-1-(1-chloro-3-hydroxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide?
5-amino-1-(1-chloro-3-hydroxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide has a molecular weight of 1403.99 g/mol, XLogP of 9.34, 20 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(1-chloro-3-hydroxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(4-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 163912207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).