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

C18H23N3O5 — CID 120615160

IUPAC(2S)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cc(-c2ccc(OC)c(OC)c2)n[nH]1)C(=O)O
InChIInChI=1S/C18H23N3O5/c1-4-5-6-12(18(23)24)19-17(22)14-10-13(20-21-14)11-7-8-15(25-2)16(9-11)26-3/h7-10,12H,4-6H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t12-/m0/s1
InChIKeyAFIOIRZOOHWAOA-LBPRGKRZSA-N
MW361.40 g/mol
LogP2.47
Rot. Bonds9

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

(2S)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]hexanoic acid (PubChem CID 120615160) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is (2S)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]hexanoic acid
PubChem CID120615160
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name(2S)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cc(-c2ccc(OC)c(OC)c2)n[nH]1)C(=O)O
InChIInChI=1S/C18H23N3O5/c1-4-5-6-12(18(23)24)19-17(22)14-10-13(20-21-14)11-7-8-15(25-2)16(9-11)26-3/h7-10,12H,4-6H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t12-/m0/s1
InChIKeyAFIOIRZOOHWAOA-LBPRGKRZSA-N
XLogP2.47
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 119364011
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
N'-(4-butoxy-3-methoxybenzoyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 8889507
4-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid
CID 119352752
2-[(2,5-dimethoxybenzoyl)amino]hexanoic acid
CID 43387107
(2S)-2-[(3-hydroxy-4-methoxybenzoyl)amino]hexanoic acid
CID 107144546
(2S)-2-[(4,5-dimethoxy-2-methylbenzoyl)amino]hexanoic acid
CID 120614513
3-(3,4-dimethoxyphenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 3944930
3-(3,4-dimethoxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 75357118
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 75489715
2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]hexanoic acid
CID 43469889

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]hexanoic acid (CID 120615160) is (2S)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]hexanoic acid is CCCC[C@H](NC(=O)c1cc(-c2ccc(OC)c(OC)c2)n[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]hexanoic acid?
The InChIKey is AFIOIRZOOHWAOA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-4-5-6-12(18(23)24)19-17(22)14-10-13(20-21-14)11-7-8-15(25-2)16(9-11)26-3/h7-10,12H,4-6H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t12-/m0/s1.
What are the key properties of (2S)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]hexanoic acid?
(2S)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]hexanoic acid has a molecular weight of 361.40 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 120615160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).