2-[3-[[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid

C17H16FN5O3 — CID 19501934

IUPAC2-[3-[[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1cc(NC(=O)c2ccn(CC(=O)O)n2)nn1Cc1ccccc1F
InChIInChI=1S/C17H16FN5O3/c1-11-8-15(21-23(11)9-12-4-2-3-5-13(12)18)19-17(26)14-6-7-22(20-14)10-16(24)25/h2-8H,9-10H2,1H3,(H,24,25)(H,19,21,26)
InChIKeyLJWBMQJMPSGNLL-UHFFFAOYSA-N
MW357.35 g/mol
LogP1.91
Rot. Bonds6

About 2-[3-[[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid

2-[3-[[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19501934) has the molecular formula C17H16FN5O3 and a molecular weight of 357.35 g/mol. Its IUPAC name is 2-[3-[[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19501934
Molecular FormulaC17H16FN5O3
Molecular Weight357.35 g/mol
Exact Mass357.12
IUPAC Name2-[3-[[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESCc1cc(NC(=O)c2ccn(CC(=O)O)n2)nn1Cc1ccccc1F
InChIInChI=1S/C17H16FN5O3/c1-11-8-15(21-23(11)9-12-4-2-3-5-13(12)18)19-17(26)14-6-7-22(20-14)10-16(24)25/h2-8H,9-10H2,1H3,(H,24,25)(H,19,21,26)
InChIKeyLJWBMQJMPSGNLL-UHFFFAOYSA-N
XLogP1.91
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19501943
N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2,6-dimethoxybenzamide
CID 19411298
5-[[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494380
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19335348
1-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea
CID 19403474
1-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19270619
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19337365
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(3-methylpyrazol-1-yl)acetamide
CID 19335164
N-(1-benzyl-5-methylpyrazol-3-yl)-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19337615
3-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506598
(E)-3-(2-chlorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]prop-2-enamide
CID 19409508
N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19411385

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid (CID 19501934) is 2-[3-[[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid is Cc1cc(NC(=O)c2ccn(CC(=O)O)n2)nn1Cc1ccccc1F.
What is the InChIKey of 2-[3-[[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is LJWBMQJMPSGNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O3/c1-11-8-15(21-23(11)9-12-4-2-3-5-13(12)18)19-17(26)14-6-7-22(20-14)10-16(24)25/h2-8H,9-10H2,1H3,(H,24,25)(H,19,21,26).
What are the key properties of 2-[3-[[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid?
2-[3-[[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 357.35 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19501934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).