5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide

C24H27N5O3 — CID 161120119

IUPAC5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide
SMILESCc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCOCC3)c(N)c2C(N)=O)cc1
InChIInChI=1S/C24H27N5O3/c1-15-4-2-3-5-19(15)24(31)27-14-16-6-8-17(9-7-16)21-20(23(26)30)22(25)29(28-21)18-10-12-32-13-11-18/h2-9,18H,10-14,25H2,1H3,(H2,26,30)(H,27,31)
InChIKeyWMTLLVHPLOGSGA-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.82
Rot. Bonds6

About 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide

5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide (PubChem CID 161120119) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide
PubChem CID161120119
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide
SMILESCc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCOCC3)c(N)c2C(N)=O)cc1
InChIInChI=1S/C24H27N5O3/c1-15-4-2-3-5-19(15)24(31)27-14-16-6-8-17(9-7-16)21-20(23(26)30)22(25)29(28-21)18-10-12-32-13-11-18/h2-9,18H,10-14,25H2,1H3,(H2,26,30)(H,27,31)
InChIKeyWMTLLVHPLOGSGA-UHFFFAOYSA-N
XLogP2.82
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-3-[2-fluoro-4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide
CID 157183576
5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;ethane;toluene
CID 145332683
5-amino-3-[2-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide;5-amino-3-[2-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide;5-amino-3-[2-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;5-methyl-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide
CID 161467433
5-amino-1-cyclobutyl-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129248209
5-amino-1-cyclopentyl-3-[2-methyl-4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2-fluoro-4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide;5-amino-3-[2-fluoro-4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide
CID 157183574
5-amino-1-cyclohexyl-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129247863
5-amino-1-(2-hydroxyethyl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 147719984
5-amino-1-(4-hydroxycyclohexyl)-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 163600712
5-amino-1-cyclohexyl-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;formaldehyde
CID 145332772
5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(2-methyloxan-4-yl)pyrazole-4-carboxamide;5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(3-methyloxan-4-yl)pyrazole-4-carboxamide;5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole-4-carboxamide
CID 159918381
5-amino-3-[3-fluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide
CID 129248228
5-amino-1-(1-methoxypropan-2-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 159211655

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide (CID 161120119) is 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide is Cc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCOCC3)c(N)c2C(N)=O)cc1.
What is the InChIKey of 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide?
The InChIKey is WMTLLVHPLOGSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-15-4-2-3-5-19(15)24(31)27-14-16-6-8-17(9-7-16)21-20(23(26)30)22(25)29(28-21)18-10-12-32-13-11-18/h2-9,18H,10-14,25H2,1H3,(H2,26,30)(H,27,31).
What are the key properties of 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide?
5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 161120119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).