4-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid

C9H13N3O2 — CID 117216590

IUPAC4-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]ncc1CN1CCCC1
InChIInChI=1S/C9H13N3O2/c13-9(14)8-7(5-10-11-8)6-12-3-1-2-4-12/h5H,1-4,6H2,(H,10,11)(H,13,14)
InChIKeyKHFKHXMXUJAUCX-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.70
Rot. Bonds3

About 4-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid

4-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117216590) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117216590
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name4-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]ncc1CN1CCCC1
InChIInChI=1S/C9H13N3O2/c13-9(14)8-7(5-10-11-8)6-12-3-1-2-4-12/h5H,1-4,6H2,(H,10,11)(H,13,14)
InChIKeyKHFKHXMXUJAUCX-UHFFFAOYSA-N
XLogP0.70
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1H-pyrazole-5-carboxylic acid
CID 77094932
4-[[4-(spiro[2.4]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 138378728
4-[(2-pyrrolidin-1-ylethylamino)methyl]-1H-pyrazole-5-carboxylic acid
CID 114274527
4-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)-1H-pyrazole-5-carboxylic acid
CID 74237431
4-[[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 56758097
4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 99938873
4-[(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1H-pyrazole-5-carboxylic acid
CID 131913931
4-[[(3S)-3-(naphthalene-2-carbonyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 95539403
4-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1H-pyrazole-5-carboxylic acid
CID 138386727
4-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 91775235
4-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 56752658
4-[[(3S)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 95220798

Frequently Asked Questions

What is the IUPAC name of 4-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid (CID 117216590) is 4-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1[nH]ncc1CN1CCCC1.
What is the InChIKey of 4-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is KHFKHXMXUJAUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c13-9(14)8-7(5-10-11-8)6-12-3-1-2-4-12/h5H,1-4,6H2,(H,10,11)(H,13,14).
What are the key properties of 4-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid?
4-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 195.22 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117216590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).