2-[4-[[4-carbamoyl-1-[(1S,2S)-2-isocyanocyclohexyl]pyrazol-3-yl]amino]phenyl]acetic acid

C19H21N5O3 — CID 91819703

IUPAC2-[4-[[4-carbamoyl-1-[(1S,2S)-2-isocyanocyclohexyl]pyrazol-3-yl]amino]phenyl]acetic acid
SMILES[C-]#[N+][C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(CC(=O)O)cc2)n1
InChIInChI=1S/C19H21N5O3/c1-21-15-4-2-3-5-16(15)24-11-14(18(20)27)19(23-24)22-13-8-6-12(7-9-13)10-17(25)26/h6-9,11,15-16H,2-5,10H2,(H2,20,27)(H,22,23)(H,25,26)/t15-,16-/m0/s1
InChIKeyBEQUXPWABQNQFH-HOTGVXAUSA-N
MW367.41 g/mol
LogP2.76
Rot. Bonds6

About 2-[4-[[4-carbamoyl-1-[(1S,2S)-2-isocyanocyclohexyl]pyrazol-3-yl]amino]phenyl]acetic acid

2-[4-[[4-carbamoyl-1-[(1S,2S)-2-isocyanocyclohexyl]pyrazol-3-yl]amino]phenyl]acetic acid (PubChem CID 91819703) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-[4-[[4-carbamoyl-1-[(1S,2S)-2-isocyanocyclohexyl]pyrazol-3-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-carbamoyl-1-[(1S,2S)-2-isocyanocyclohexyl]pyrazol-3-yl]amino]phenyl]acetic acid
PubChem CID91819703
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name2-[4-[[4-carbamoyl-1-[(1S,2S)-2-isocyanocyclohexyl]pyrazol-3-yl]amino]phenyl]acetic acid
SMILES[C-]#[N+][C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(CC(=O)O)cc2)n1
InChIInChI=1S/C19H21N5O3/c1-21-15-4-2-3-5-16(15)24-11-14(18(20)27)19(23-24)22-13-8-6-12(7-9-13)10-17(25)26/h6-9,11,15-16H,2-5,10H2,(H2,20,27)(H,22,23)(H,25,26)/t15-,16-/m0/s1
InChIKeyBEQUXPWABQNQFH-HOTGVXAUSA-N
XLogP2.76
TPSA114.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[4-[[4-carbamoyl-1-[(1S,2S)-2-isocyanocyclohexyl]pyrazol-3-yl]amino]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-carbamoyl-1-[(1S,2S)-2-isocyanocyclohexyl]pyrazol-3-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[4-carbamoyl-1-[(1S,2S)-2-isocyanocyclohexyl]pyrazol-3-yl]amino]phenyl]acetic acid (CID 91819703) is 2-[4-[[4-carbamoyl-1-[(1S,2S)-2-isocyanocyclohexyl]pyrazol-3-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-carbamoyl-1-[(1S,2S)-2-isocyanocyclohexyl]pyrazol-3-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-carbamoyl-1-[(1S,2S)-2-isocyanocyclohexyl]pyrazol-3-yl]amino]phenyl]acetic acid is [C-]#[N+][C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(CC(=O)O)cc2)n1.
What is the InChIKey of 2-[4-[[4-carbamoyl-1-[(1S,2S)-2-isocyanocyclohexyl]pyrazol-3-yl]amino]phenyl]acetic acid?
The InChIKey is BEQUXPWABQNQFH-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-21-15-4-2-3-5-16(15)24-11-14(18(20)27)19(23-24)22-13-8-6-12(7-9-13)10-17(25)26/h6-9,11,15-16H,2-5,10H2,(H2,20,27)(H,22,23)(H,25,26)/t15-,16-/m0/s1.
What are the key properties of 2-[4-[[4-carbamoyl-1-[(1S,2S)-2-isocyanocyclohexyl]pyrazol-3-yl]amino]phenyl]acetic acid?
2-[4-[[4-carbamoyl-1-[(1S,2S)-2-isocyanocyclohexyl]pyrazol-3-yl]amino]phenyl]acetic acid has a molecular weight of 367.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-carbamoyl-1-[(1S,2S)-2-isocyanocyclohexyl]pyrazol-3-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 91819703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).