N-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide

C25H28FN3O3 — CID 118568919

IUPACN-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)NCC2CCCCC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C25H28FN3O3/c1-31-22-9-6-10-23(32-2)24(22)21-15-20(25(30)27-16-17-7-4-3-5-8-17)28-29(21)19-13-11-18(26)12-14-19/h6,9-15,17H,3-5,7-8,16H2,1-2H3,(H,27,30)
InChIKeyAUKIVLCMXATZDC-UHFFFAOYSA-N
MW437.52 g/mol
LogP5.01
Rot. Bonds7

About N-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide

N-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide (PubChem CID 118568919) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide
PubChem CID118568919
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC NameN-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)NCC2CCCCC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C25H28FN3O3/c1-31-22-9-6-10-23(32-2)24(22)21-15-20(25(30)27-16-17-7-4-3-5-8-17)28-29(21)19-13-11-18(26)12-14-19/h6,9-15,17H,3-5,7-8,16H2,1-2H3,(H,27,30)
InChIKeyAUKIVLCMXATZDC-UHFFFAOYSA-N
XLogP5.01
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide (CID 118568919) is N-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide is COc1cccc(OC)c1-c1cc(C(=O)NCC2CCCCC2)nn1-c1ccc(F)cc1.
What is the InChIKey of N-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide?
The InChIKey is AUKIVLCMXATZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-31-22-9-6-10-23(32-2)24(22)21-15-20(25(30)27-16-17-7-4-3-5-8-17)28-29(21)19-13-11-18(26)12-14-19/h6,9-15,17H,3-5,7-8,16H2,1-2H3,(H,27,30).
What are the key properties of N-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide?
N-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide has a molecular weight of 437.52 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 118568919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).