1-[2-[(cyclopropylamino)methyl]-6-fluorophenyl]-3-methylpyrazole-4-carboxylic acid

C15H16FN3O2 — CID 141297442

IUPAC1-[2-[(cyclopropylamino)methyl]-6-fluorophenyl]-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2c(F)cccc2CNC2CC2)cc1C(=O)O
InChIInChI=1S/C15H16FN3O2/c1-9-12(15(20)21)8-19(18-9)14-10(3-2-4-13(14)16)7-17-11-5-6-11/h2-4,8,11,17H,5-7H2,1H3,(H,20,21)
InChIKeyOAIAAHWQBOYRPM-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.27
Rot. Bonds5

About 1-[2-[(cyclopropylamino)methyl]-6-fluorophenyl]-3-methylpyrazole-4-carboxylic acid

1-[2-[(cyclopropylamino)methyl]-6-fluorophenyl]-3-methylpyrazole-4-carboxylic acid (PubChem CID 141297442) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is 1-[2-[(cyclopropylamino)methyl]-6-fluorophenyl]-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(cyclopropylamino)methyl]-6-fluorophenyl]-3-methylpyrazole-4-carboxylic acid
PubChem CID141297442
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name1-[2-[(cyclopropylamino)methyl]-6-fluorophenyl]-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2c(F)cccc2CNC2CC2)cc1C(=O)O
InChIInChI=1S/C15H16FN3O2/c1-9-12(15(20)21)8-19(18-9)14-10(3-2-4-13(14)16)7-17-11-5-6-11/h2-4,8,11,17H,5-7H2,1H3,(H,20,21)
InChIKeyOAIAAHWQBOYRPM-UHFFFAOYSA-N
XLogP2.27
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-fluoro-2-[4-(hydroxymethyl)-3-methylpyrazol-1-yl]phenyl]methyl-methylcarbamic acid
CID 141297452
[1-[2-fluoro-6-(morpholin-4-ylmethyl)phenyl]-3-methylpyrazol-4-yl]methanol
CID 67171088
2-[4-[(3-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]acetamide
CID 115951528
2-fluoro-6-[[(4-methylcyclohexyl)amino]methyl]phenol
CID 83295501
N-[4-[4-[(1,3-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]phenyl]-2-fluorobenzamide
CID 25326473
4-[(2,3-difluorophenyl)methylamino]cyclohexane-1-carboxamide
CID 55149645
2-[(cyclohexylamino)methyl]benzoic acid
CID 17156908
N-[(2,3-difluorophenyl)methyl]-4-methylcyclohexan-1-amine
CID 43425026
4-[(2-chloro-3-fluorophenyl)methylamino]cyclohexane-1-carboxamide
CID 112651890
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3-methyl-1-phenylpyrazol-4-yl)methanone;hydrochloride
CID 119623914
2-[(cyclohexylamino)methyl]benzoic acid;hydrochloride
CID 17156907
4-[(3-chloro-2-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 114489051

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(cyclopropylamino)methyl]-6-fluorophenyl]-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(cyclopropylamino)methyl]-6-fluorophenyl]-3-methylpyrazole-4-carboxylic acid (CID 141297442) is 1-[2-[(cyclopropylamino)methyl]-6-fluorophenyl]-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(cyclopropylamino)methyl]-6-fluorophenyl]-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(cyclopropylamino)methyl]-6-fluorophenyl]-3-methylpyrazole-4-carboxylic acid is Cc1nn(-c2c(F)cccc2CNC2CC2)cc1C(=O)O.
What is the InChIKey of 1-[2-[(cyclopropylamino)methyl]-6-fluorophenyl]-3-methylpyrazole-4-carboxylic acid?
The InChIKey is OAIAAHWQBOYRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2/c1-9-12(15(20)21)8-19(18-9)14-10(3-2-4-13(14)16)7-17-11-5-6-11/h2-4,8,11,17H,5-7H2,1H3,(H,20,21).
What are the key properties of 1-[2-[(cyclopropylamino)methyl]-6-fluorophenyl]-3-methylpyrazole-4-carboxylic acid?
1-[2-[(cyclopropylamino)methyl]-6-fluorophenyl]-3-methylpyrazole-4-carboxylic acid has a molecular weight of 289.31 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(cyclopropylamino)methyl]-6-fluorophenyl]-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 141297442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).