1-[(3-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide

C23H17ClF5N5O2 — CID 19402158

IUPAC1-[(3-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
SMILESCc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccn(COc2cccc(Cl)c2)n1
InChIInChI=1S/C23H17ClF5N5O2/c1-11-22(12(2)34(31-11)9-15-17(25)19(27)21(29)20(28)18(15)26)30-23(35)16-6-7-33(32-16)10-36-14-5-3-4-13(24)8-14/h3-8H,9-10H2,1-2H3,(H,30,35)
InChIKeyKAPZWSNSDZKIFU-UHFFFAOYSA-N
MW525.87 g/mol
LogP5.38
Rot. Bonds7

About 1-[(3-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide

1-[(3-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide (PubChem CID 19402158) has the molecular formula C23H17ClF5N5O2 and a molecular weight of 525.87 g/mol. Its IUPAC name is 1-[(3-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
PubChem CID19402158
Molecular FormulaC23H17ClF5N5O2
Molecular Weight525.87 g/mol
Exact Mass525.10
IUPAC Name1-[(3-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
SMILESCc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccn(COc2cccc(Cl)c2)n1
InChIInChI=1S/C23H17ClF5N5O2/c1-11-22(12(2)34(31-11)9-15-17(25)19(27)21(29)20(28)18(15)26)30-23(35)16-6-7-33(32-16)10-36-14-5-3-4-13(24)8-14/h3-8H,9-10H2,1-2H3,(H,30,35)
InChIKeyKAPZWSNSDZKIFU-UHFFFAOYSA-N
XLogP5.38
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.87
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
CID 19276484
methyl 4-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1,3-dimethylpyrazole-5-carboxylate
CID 95748828
1-[(2,4-dichlorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide
CID 19405876
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19268820
1-[(2-chlorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide
CID 19265220
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276297
1-[(3-chlorophenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide
CID 19284116
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(4-methoxyphenoxy)methyl]pyrazole-3-carboxamide
CID 19273164
1-[(2,3-dichlorophenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide
CID 19269534
3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19335979
1-[(2,6-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19346663
1-[(3-chloro-4-fluorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
CID 19268693

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(3-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide (CID 19402158) is 1-[(3-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(3-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide is Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1ccn(COc2cccc(Cl)c2)n1.
What is the InChIKey of 1-[(3-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide?
The InChIKey is KAPZWSNSDZKIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF5N5O2/c1-11-22(12(2)34(31-11)9-15-17(25)19(27)21(29)20(28)18(15)26)30-23(35)16-6-7-33(32-16)10-36-14-5-3-4-13(24)8-14/h3-8H,9-10H2,1-2H3,(H,30,35).
What are the key properties of 1-[(3-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide?
1-[(3-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide has a molecular weight of 525.87 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19402158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).