1-[(1-methyl-3-phenylpyrazol-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid

C16H18N4O3 — CID 122088712

IUPAC1-[(1-methyl-3-phenylpyrazol-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCn1cc(NC(=O)N2CCC(C(=O)O)C2)c(-c2ccccc2)n1
InChIInChI=1S/C16H18N4O3/c1-19-10-13(14(18-19)11-5-3-2-4-6-11)17-16(23)20-8-7-12(9-20)15(21)22/h2-6,10,12H,7-9H2,1H3,(H,17,23)(H,21,22)
InChIKeyRXWSGROUGHTBMB-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.03
Rot. Bonds3

About 1-[(1-methyl-3-phenylpyrazol-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid

1-[(1-methyl-3-phenylpyrazol-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122088712) has the molecular formula C16H18N4O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is 1-[(1-methyl-3-phenylpyrazol-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-methyl-3-phenylpyrazol-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122088712
Molecular FormulaC16H18N4O3
Molecular Weight314.34 g/mol
Exact Mass314.14
IUPAC Name1-[(1-methyl-3-phenylpyrazol-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCn1cc(NC(=O)N2CCC(C(=O)O)C2)c(-c2ccccc2)n1
InChIInChI=1S/C16H18N4O3/c1-19-10-13(14(18-19)11-5-3-2-4-6-11)17-16(23)20-8-7-12(9-20)15(21)22/h2-6,10,12H,7-9H2,1H3,(H,17,23)(H,21,22)
InChIKeyRXWSGROUGHTBMB-UHFFFAOYSA-N
XLogP2.03
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075426
1-[(1,3-dimethylpyrazol-4-yl)carbamoyl]azetidine-3-carboxylic acid
CID 102806633
1-[(2-aminophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030879
1-[(1-methyl-5-phenylpyrazol-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122093530
1-[(3-chloro-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122077688
1-(1-methyl-3-phenylpyrazol-4-yl)-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]urea
CID 97256526
1-[(2-bromo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 82766636
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-(1-methyl-3-phenylpyrazol-4-yl)urea
CID 110017230
1-[(5-chloro-4-methyl-3-pyridinyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122094446
1-[[2-(difluoromethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031385
1-[(2-cyclopentylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075791
1-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122089042

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methyl-3-phenylpyrazol-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(1-methyl-3-phenylpyrazol-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 122088712) is 1-[(1-methyl-3-phenylpyrazol-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1-methyl-3-phenylpyrazol-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(1-methyl-3-phenylpyrazol-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid is Cn1cc(NC(=O)N2CCC(C(=O)O)C2)c(-c2ccccc2)n1.
What is the InChIKey of 1-[(1-methyl-3-phenylpyrazol-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RXWSGROUGHTBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-19-10-13(14(18-19)11-5-3-2-4-6-11)17-16(23)20-8-7-12(9-20)15(21)22/h2-6,10,12H,7-9H2,1H3,(H,17,23)(H,21,22).
What are the key properties of 1-[(1-methyl-3-phenylpyrazol-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
1-[(1-methyl-3-phenylpyrazol-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methyl-3-phenylpyrazol-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122088712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).