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'}

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Related Compounds

methyl 2-[4-[(4-carbamoyl-1-cyclohexylpyrazol-3-yl)amino]phenyl]acetate
CID 144556423
3-[(2-hydroxy-1,2-benzoxaborinin-7-yl)amino]-1-[(4S)-4-isocyanooxan-3-yl]pyrazole-4-carboxamide
CID 164800646
3-(4-acetylanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 89471116
3-anilino-1-[(1S,2R,3R)-2-cyano-3-hydroxycyclohexyl]pyrazole-4-carboxamide
CID 89471370
1-[2-(2H-azirin-3-yl)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 123839516
1-[(1R,2R)-2-cyanocyclohexyl]-3-[4-(cyclopropylmethylsulfamoyl)anilino]pyrazole-4-carboxamide
CID 90367202
1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(2-methylpropylsulfonyl)anilino]pyrazole-4-carboxamide
CID 152989344
3-anilino-1-[(1S,2S,5S)-2-cyano-5-hydroxycyclohexyl]pyrazole-4-carboxamide
CID 89471374
1-cyclohexyl-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide
CID 130284308
tert-butyl (1S,3S,4S)-4-[4-carbamoyl-3-[(2-fluoro-4-pyridinyl)amino]pyrazol-1-yl]-3-isocyanocyclohexane-1-carboxylate
CID 123673851
1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrazole-4-carboxamide
CID 147522846
1-[(1S,2R,4R)-4-(azetidin-1-yl)-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(2,2,2-trifluoroethyl)anilino]pyrazole-4-carboxamide
CID 130286467

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).