(2S,3S)-2-[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylpentanoic acid

C18H23N3O4 — CID 120517390

IUPAC(2S,3S)-2-[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cc(C)n(-c2ccc(OC)cc2)n1)C(=O)O
InChIInChI=1S/C18H23N3O4/c1-5-11(2)16(18(23)24)19-17(22)15-10-12(3)21(20-15)13-6-8-14(25-4)9-7-13/h6-11,16H,5H2,1-4H3,(H,19,22)(H,23,24)/t11-,16-/m0/s1
InChIKeyJFIPDCKAGRPIOK-ZBEGNZNMSA-N
MW345.40 g/mol
LogP2.42
Rot. Bonds7

About (2S,3S)-2-[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 120517390) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2S,3S)-2-[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylpentanoic acid
PubChem CID120517390
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(2S,3S)-2-[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cc(C)n(-c2ccc(OC)cc2)n1)C(=O)O
InChIInChI=1S/C18H23N3O4/c1-5-11(2)16(18(23)24)19-17(22)15-10-12(3)21(20-15)13-6-8-14(25-4)9-7-13/h6-11,16H,5H2,1-4H3,(H,19,22)(H,23,24)/t11-,16-/m0/s1
InChIKeyJFIPDCKAGRPIOK-ZBEGNZNMSA-N
XLogP2.42
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-2-[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-cyclopropyl-2-[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]amino]acetic acid
CID 120521108
2-[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 120533637
N-benzyl-1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxamide
CID 110373063
1-(4-methoxyphenyl)-5-methyl-N-pentylpyrazole-3-carboxamide
CID 110373105
(2S,3S)-2-[[1-(4-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]-3-methylpentanoic acid
CID 119194132
1-(4-methoxyphenyl)-5-methyl-N-(3-methyl-4-propan-2-yloxyphenyl)pyrazole-3-carboxamide
CID 167831436
N-[3-(dimethylamino)propyl]-1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxamide
CID 110373057
N-butan-2-yl-5-cyclopropyl-1-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 110372682
3-[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-methylamino]propanoic acid
CID 120524985
N-[2-(4-methoxyphenoxy)ethyl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 110372766
2-[[2-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]-3-methylpentanoic acid
CID 84556759
(2S)-2-[(2-hydroxy-5-methoxybenzoyl)amino]-3-methylpentanoic acid
CID 61174665

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylpentanoic acid (CID 120517390) is (2S,3S)-2-[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)c1cc(C)n(-c2ccc(OC)cc2)n1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is JFIPDCKAGRPIOK-ZBEGNZNMSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-5-11(2)16(18(23)24)19-17(22)15-10-12(3)21(20-15)13-6-8-14(25-4)9-7-13/h6-11,16H,5H2,1-4H3,(H,19,22)(H,23,24)/t11-,16-/m0/s1.
What are the key properties of (2S,3S)-2-[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 345.40 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 120517390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).