1-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid

C16H17ClN4O3 — CID 122089042

IUPAC1-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(NC(=O)N2CCC(C(=O)O)C2)nn1-c1ccccc1Cl
InChIInChI=1S/C16H17ClN4O3/c1-10-8-14(19-21(10)13-5-3-2-4-12(13)17)18-16(24)20-7-6-11(9-20)15(22)23/h2-5,8,11H,6-7,9H2,1H3,(H,22,23)(H,18,19,24)
InChIKeyXEDQXHQHFQQYHB-UHFFFAOYSA-N
MW348.79 g/mol
LogP2.77
Rot. Bonds3

About 1-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122089042) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is 1-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122089042
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC Name1-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(NC(=O)N2CCC(C(=O)O)C2)nn1-c1ccccc1Cl
InChIInChI=1S/C16H17ClN4O3/c1-10-8-14(19-21(10)13-5-3-2-4-12(13)17)18-16(24)20-7-6-11(9-20)15(22)23/h2-5,8,11H,6-7,9H2,1H3,(H,22,23)(H,18,19,24)
InChIKeyXEDQXHQHFQQYHB-UHFFFAOYSA-N
XLogP2.77
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122088889
1-[[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102762
(3R)-1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 97013871
1-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075426
1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 120533881
cis-(1R,3S)-3-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678931
1-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354371
4-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]butanoic acid
CID 122089041
1-[(4-bromo-2-methylnaphthalen-1-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122087002
1-[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]piperidine-2-carboxylic acid
CID 120514979
1-[(5-chloro-4-methyl-3-pyridinyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122094446
1-[(1-methyl-3-phenylpyrazol-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122088712

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122089042) is 1-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid is Cc1cc(NC(=O)N2CCC(C(=O)O)C2)nn1-c1ccccc1Cl.
What is the InChIKey of 1-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XEDQXHQHFQQYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3/c1-10-8-14(19-21(10)13-5-3-2-4-12(13)17)18-16(24)20-7-6-11(9-20)15(22)23/h2-5,8,11H,6-7,9H2,1H3,(H,22,23)(H,18,19,24).
What are the key properties of 1-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 348.79 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122089042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).