5-amino-1-[(3-fluoro-4-methylphenyl)-(1-methylcyclopropyl)methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide

C24H27FN4O2 — CID 134554386

IUPAC5-amino-1-[(3-fluoro-4-methylphenyl)-(1-methylcyclopropyl)methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
SMILESCc1ccc(C(n2nc(COCc3ccccc3)c(C(N)=O)c2N)C2(C)CC2)cc1F
InChIInChI=1S/C24H27FN4O2/c1-15-8-9-17(12-18(15)25)21(24(2)10-11-24)29-22(26)20(23(27)30)19(28-29)14-31-13-16-6-4-3-5-7-16/h3-9,12,21H,10-11,13-14,26H2,1-2H3,(H2,27,30)
InChIKeyCEXICFRNJIBZKM-UHFFFAOYSA-N
MW422.50 g/mol
LogP4.12
Rot. Bonds8

About 5-amino-1-[(3-fluoro-4-methylphenyl)-(1-methylcyclopropyl)methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide

5-amino-1-[(3-fluoro-4-methylphenyl)-(1-methylcyclopropyl)methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide (PubChem CID 134554386) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is 5-amino-1-[(3-fluoro-4-methylphenyl)-(1-methylcyclopropyl)methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(3-fluoro-4-methylphenyl)-(1-methylcyclopropyl)methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
PubChem CID134554386
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name5-amino-1-[(3-fluoro-4-methylphenyl)-(1-methylcyclopropyl)methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
SMILESCc1ccc(C(n2nc(COCc3ccccc3)c(C(N)=O)c2N)C2(C)CC2)cc1F
InChIInChI=1S/C24H27FN4O2/c1-15-8-9-17(12-18(15)25)21(24(2)10-11-24)29-22(26)20(23(27)30)19(28-29)14-31-13-16-6-4-3-5-7-16/h3-9,12,21H,10-11,13-14,26H2,1-2H3,(H2,27,30)
InChIKeyCEXICFRNJIBZKM-UHFFFAOYSA-N
XLogP4.12
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 137106450
US10174037, Example 42
CID 124109025
5-Amino-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carbonitrile
CID 124109008
5-Amino-1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
CID 124109016
5-Amino-3-(phenylmethoxymethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 124109213
5-Amino-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)pyrazole-4-carboxamide
CID 124109364
5-Amino-3-(2-phenylmethoxyethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 124109470
5-Amino-1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-(hydroxymethyl)pyrazole-4-carboxamide
CID 124109513
5-Acetamido-3-(phenylmethoxymethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 124109521
5-Amino-1-[(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
CID 124111659
5-Amino-3-(butoxymethyl)-1-[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]pyrazole-4-carboxamide
CID 124115943
5-Amino-3-(butoxymethyl)-1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 124116020

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(3-fluoro-4-methylphenyl)-(1-methylcyclopropyl)methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(3-fluoro-4-methylphenyl)-(1-methylcyclopropyl)methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide (CID 134554386) is 5-amino-1-[(3-fluoro-4-methylphenyl)-(1-methylcyclopropyl)methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(3-fluoro-4-methylphenyl)-(1-methylcyclopropyl)methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(3-fluoro-4-methylphenyl)-(1-methylcyclopropyl)methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide is Cc1ccc(C(n2nc(COCc3ccccc3)c(C(N)=O)c2N)C2(C)CC2)cc1F.
What is the InChIKey of 5-amino-1-[(3-fluoro-4-methylphenyl)-(1-methylcyclopropyl)methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide?
The InChIKey is CEXICFRNJIBZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-15-8-9-17(12-18(15)25)21(24(2)10-11-24)29-22(26)20(23(27)30)19(28-29)14-31-13-16-6-4-3-5-7-16/h3-9,12,21H,10-11,13-14,26H2,1-2H3,(H2,27,30).
What are the key properties of 5-amino-1-[(3-fluoro-4-methylphenyl)-(1-methylcyclopropyl)methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide?
5-amino-1-[(3-fluoro-4-methylphenyl)-(1-methylcyclopropyl)methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide has a molecular weight of 422.50 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(3-fluoro-4-methylphenyl)-(1-methylcyclopropyl)methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134554386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).