(2R)-2-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

C15H16ClN3O4 — CID 95188504

IUPAC(2R)-2-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
SMILESCc1n[nH]c(C)c1[C@@H](NC(=O)Cc1ccc(O)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H16ClN3O4/c1-7-13(8(2)19-18-7)14(15(22)23)17-12(21)6-9-3-4-11(20)10(16)5-9/h3-5,14,20H,6H2,1-2H3,(H,17,21)(H,18,19)(H,22,23)/t14-/m1/s1
InChIKeyCEDJCVUUIZGRTF-CQSZACIVSA-N
MW337.76 g/mol
LogP1.87
Rot. Bonds5

About (2R)-2-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

(2R)-2-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid (PubChem CID 95188504) has the molecular formula C15H16ClN3O4 and a molecular weight of 337.76 g/mol. Its IUPAC name is (2R)-2-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
PubChem CID95188504
Molecular FormulaC15H16ClN3O4
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC Name(2R)-2-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
SMILESCc1n[nH]c(C)c1[C@@H](NC(=O)Cc1ccc(O)c(Cl)c1)C(=O)O
InChIInChI=1S/C15H16ClN3O4/c1-7-13(8(2)19-18-7)14(15(22)23)17-12(21)6-9-3-4-11(20)10(16)5-9/h3-5,14,20H,6H2,1-2H3,(H,17,21)(H,18,19)(H,22,23)/t14-/m1/s1
InChIKeyCEDJCVUUIZGRTF-CQSZACIVSA-N
XLogP1.87
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(hexanoylamino)acetic acid
CID 95207705
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CID 95200085
2-(3-chloro-4-hydroxyphenyl)-N-[(1R)-1-(5-methyl-1H-imidazol-2-yl)propyl]acetamide
CID 99961287
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]acetic acid
CID 50952889
(2S)-2-[[2-(1-adamantylsulfanyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 95218230
(2R)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]pentanoic acid
CID 107562883
2-(3-chloro-4-hydroxyphenyl)-N-[(2R)-1-pyridin-3-ylpropan-2-yl]acetamide
CID 99973874
[1-(3-chloro-4-hydroxyphenyl)-2-methylpropan-2-yl]carbamic acid
CID 91405796
2-(2-azidoethylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 66188628
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,7,8-trimethylquinoline-4-carbonyl)amino]acetic acid
CID 95563959
(2R)-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 95209759
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107821775

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The IUPAC name of (2R)-2-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid (CID 95188504) is (2R)-2-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid.
What is the SMILES notation for (2R)-2-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The canonical SMILES for (2R)-2-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid is Cc1n[nH]c(C)c1[C@@H](NC(=O)Cc1ccc(O)c(Cl)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The InChIKey is CEDJCVUUIZGRTF-CQSZACIVSA-N. The full InChI is InChI=1S/C15H16ClN3O4/c1-7-13(8(2)19-18-7)14(15(22)23)17-12(21)6-9-3-4-11(20)10(16)5-9/h3-5,14,20H,6H2,1-2H3,(H,17,21)(H,18,19)(H,22,23)/t14-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
(2R)-2-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid has a molecular weight of 337.76 g/mol, XLogP of 1.87, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid is sourced from PubChem (CID 95188504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).