(2R)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylpentanoic acid

C18H23N3O5 — CID 119364011

IUPAC(2R)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc(-c2cc(C(=O)N[C@H](CC(C)C)C(=O)O)[nH]n2)cc1OC
InChIInChI=1S/C18H23N3O5/c1-10(2)7-14(18(23)24)19-17(22)13-9-12(20-21-13)11-5-6-15(25-3)16(8-11)26-4/h5-6,8-10,14H,7H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t14-/m1/s1
InChIKeyZVGOLNUTQMZEGB-CQSZACIVSA-N
MW361.40 g/mol
LogP2.32
Rot. Bonds8

About (2R)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylpentanoic acid

(2R)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 119364011) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is (2R)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylpentanoic acid
PubChem CID119364011
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name(2R)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc(-c2cc(C(=O)N[C@H](CC(C)C)C(=O)O)[nH]n2)cc1OC
InChIInChI=1S/C18H23N3O5/c1-10(2)7-14(18(23)24)19-17(22)13-9-12(20-21-13)11-5-6-15(25-3)16(8-11)26-4/h5-6,8-10,14H,7H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t14-/m1/s1
InChIKeyZVGOLNUTQMZEGB-CQSZACIVSA-N
XLogP2.32
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]hexanoic acid
CID 120615160
3-(3,4-dimethoxyphenyl)-N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-1H-pyrazole-5-carboxamide
CID 124853927
3-(3,4-dimethoxyphenyl)-N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-1H-pyrazole-5-carboxamide
CID 124843377
4-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid
CID 119352752
3-(3,4-dimethoxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 75357118
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 42255886
2-[cyclopropyl-[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]propanoic acid
CID 122067233
3-(3,4-dimethoxyphenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 3944930
(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 78975418
(2S,3S)-3-methyl-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]pentanoic acid
CID 119194391
3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 4559405
3-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-yl)-1H-pyrazole-5-carboxamide
CID 71701404

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylpentanoic acid (CID 119364011) is (2R)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylpentanoic acid is COc1ccc(-c2cc(C(=O)N[C@H](CC(C)C)C(=O)O)[nH]n2)cc1OC.
What is the InChIKey of (2R)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is ZVGOLNUTQMZEGB-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-10(2)7-14(18(23)24)19-17(22)13-9-12(20-21-13)11-5-6-15(25-3)16(8-11)26-4/h5-6,8-10,14H,7H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t14-/m1/s1.
What are the key properties of (2R)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylpentanoic acid?
(2R)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 361.40 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119364011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).