4-(azepan-1-ylmethyl)-1-methylpyrazole-5-carboxylic acid

C12H19N3O2 — CID 117216595

IUPAC4-(azepan-1-ylmethyl)-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(CN2CCCCCC2)c1C(=O)O
InChIInChI=1S/C12H19N3O2/c1-14-11(12(16)17)10(8-13-14)9-15-6-4-2-3-5-7-15/h8H,2-7,9H2,1H3,(H,16,17)
InChIKeyFVQUTSXUSHARPH-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.49
Rot. Bonds3

About 4-(azepan-1-ylmethyl)-1-methylpyrazole-5-carboxylic acid

4-(azepan-1-ylmethyl)-1-methylpyrazole-5-carboxylic acid (PubChem CID 117216595) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-1-methylpyrazole-5-carboxylic acid
PubChem CID117216595
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name4-(azepan-1-ylmethyl)-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(CN2CCCCCC2)c1C(=O)O
InChIInChI=1S/C12H19N3O2/c1-14-11(12(16)17)10(8-13-14)9-15-6-4-2-3-5-7-15/h8H,2-7,9H2,1H3,(H,16,17)
InChIKeyFVQUTSXUSHARPH-UHFFFAOYSA-N
XLogP1.49
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-(morpholin-4-ylmethyl)pyrazole-5-carboxylic acid
CID 117216599
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-methylpyrazole-5-carboxylic acid
CID 117216576
1-methyl-4-(phenoxymethyl)pyrazole-5-carboxylic acid
CID 117216611
1-methylpyrazole-4,5-dicarboxylic acid
CID 19623309
4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-5-carboxylic acid
CID 19496196
4-[(4-hydroxyphenoxy)methyl]-1-methylpyrazole-5-carboxylic acid
CID 117216650
4-chloro-1-methylpyrazole-5-carboxylic acid
CID 670823
N-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-4-chloro-1-methylpyrazole-5-carboxamide
CID 99935183
5-(azepan-1-ylmethyl)-1-ethylpyrazole-4-carboxylic acid
CID 117217894
4-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid
CID 117216590
N-[(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-(2-pyrrolidin-1-ylethyl)cyclobutanecarboxamide
CID 164629294
1-methyl-4-piperidin-1-ylpyrazole-5-carbonyl chloride
CID 88541476

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-(azepan-1-ylmethyl)-1-methylpyrazole-5-carboxylic acid (CID 117216595) is 4-(azepan-1-ylmethyl)-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-(azepan-1-ylmethyl)-1-methylpyrazole-5-carboxylic acid is Cn1ncc(CN2CCCCCC2)c1C(=O)O.
What is the InChIKey of 4-(azepan-1-ylmethyl)-1-methylpyrazole-5-carboxylic acid?
The InChIKey is FVQUTSXUSHARPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-14-11(12(16)17)10(8-13-14)9-15-6-4-2-3-5-7-15/h8H,2-7,9H2,1H3,(H,16,17).
What are the key properties of 4-(azepan-1-ylmethyl)-1-methylpyrazole-5-carboxylic acid?
4-(azepan-1-ylmethyl)-1-methylpyrazole-5-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 117216595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).