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

C21H23FN4O2 — CID 134554382

IUPAC5-amino-1-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
SMILESCc1ccc(C(C)n2nc(COCc3ccccc3)c(C(N)=O)c2N)cc1F
InChIInChI=1S/C21H23FN4O2/c1-13-8-9-16(10-17(13)22)14(2)26-20(23)19(21(24)27)18(25-26)12-28-11-15-6-4-3-5-7-15/h3-10,14H,11-12,23H2,1-2H3,(H2,24,27)
InChIKeyPFSBXNYQVXFQIW-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.34
Rot. Bonds7

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

5-amino-1-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide (PubChem CID 134554382) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 5-amino-1-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
PubChem CID134554382
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name5-amino-1-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
SMILESCc1ccc(C(C)n2nc(COCc3ccccc3)c(C(N)=O)c2N)cc1F
InChIInChI=1S/C21H23FN4O2/c1-13-8-9-16(10-17(13)22)14(2)26-20(23)19(21(24)27)18(25-26)12-28-11-15-6-4-3-5-7-15/h3-10,14H,11-12,23H2,1-2H3,(H2,24,27)
InChIKeyPFSBXNYQVXFQIW-UHFFFAOYSA-N
XLogP3.34
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(hydroxymethyl)-6-methyl-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135567412
1-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 137106450
1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 137106839
PDE2 inhibitor 4
CID 137106900
US10174037, Example 42
CID 124109025
benzyl 4-(5-amino-4-carbamoyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 59843238
ethyl 5-amino-1-(2-fluorobenzyl)-4-formyl-1H-pyrazole-3-carboxylate
CID 89690724
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-1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpyrazole-4-carboxamide
CID 124109031
5-Acetamido-3-(hydroxymethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 124109112
5-Amino-3-(phenylmethoxymethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 124109213

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide (CID 134554382) is 5-amino-1-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide is Cc1ccc(C(C)n2nc(COCc3ccccc3)c(C(N)=O)c2N)cc1F.
What is the InChIKey of 5-amino-1-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide?
The InChIKey is PFSBXNYQVXFQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-13-8-9-16(10-17(13)22)14(2)26-20(23)19(21(24)27)18(25-26)12-28-11-15-6-4-3-5-7-15/h3-10,14H,11-12,23H2,1-2H3,(H2,24,27).
What are the key properties of 5-amino-1-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide?
5-amino-1-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide has a molecular weight of 382.44 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134554382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).