(3S)-3-(4-chlorophenyl)-3-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]propanoic acid

C19H22ClN3O4 — CID 120531556

IUPAC(3S)-3-(4-chlorophenyl)-3-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]propanoic acid
SMILESCc1c(C(=O)N[C@@H](CC(=O)O)c2ccc(Cl)cc2)cnn1C1CCOCC1
InChIInChI=1S/C19H22ClN3O4/c1-12-16(11-21-23(12)15-6-8-27-9-7-15)19(26)22-17(10-18(24)25)13-2-4-14(20)5-3-13/h2-5,11,15,17H,6-10H2,1H3,(H,22,26)(H,24,25)/t17-/m0/s1
InChIKeyOYFCVSCEYPGAHL-KRWDZBQOSA-N
MW391.86 g/mol
LogP3.14
Rot. Bonds6

About (3S)-3-(4-chlorophenyl)-3-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]propanoic acid

(3S)-3-(4-chlorophenyl)-3-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]propanoic acid (PubChem CID 120531556) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-3-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-3-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]propanoic acid
PubChem CID120531556
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name(3S)-3-(4-chlorophenyl)-3-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]propanoic acid
SMILESCc1c(C(=O)N[C@@H](CC(=O)O)c2ccc(Cl)cc2)cnn1C1CCOCC1
InChIInChI=1S/C19H22ClN3O4/c1-12-16(11-21-23(12)15-6-8-27-9-7-15)19(26)22-17(10-18(24)25)13-2-4-14(20)5-3-13/h2-5,11,15,17H,6-10H2,1H3,(H,22,26)(H,24,25)/t17-/m0/s1
InChIKeyOYFCVSCEYPGAHL-KRWDZBQOSA-N
XLogP3.14
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-(4-chlorophenyl)-3-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(2S,3S)-3-methyl-2-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]pentanoic acid
CID 120517383
N-[1-(2,3-difluorophenyl)ethyl]-5-methyl-1-(oxan-4-yl)pyrazole-4-carboxamide
CID 146124298
1-cyclopentyl-5-methyl-N-(2-methylsulfonyl-1-phenylethyl)pyrazole-4-carboxamide
CID 126795413
5-[[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 120527209
1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
CID 120538619
4-methyl-1-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120529970
3-(4-chlorophenyl)-3-(morpholin-4-ylsulfonylamino)propanoic acid
CID 75405739
(3S)-3-(4-chlorophenyl)-3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
CID 97184877
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 110004266
(3S)-3-(4-chlorophenyl)-3-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]propanoic acid
CID 120531564
3-(4-chlorophenyl)-3-(oxan-4-yl)propanoic acid;ethane
CID 144917380
2-[4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
CID 120520554

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-3-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(4-chlorophenyl)-3-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]propanoic acid (CID 120531556) is (3S)-3-(4-chlorophenyl)-3-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-3-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-3-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]propanoic acid is Cc1c(C(=O)N[C@@H](CC(=O)O)c2ccc(Cl)cc2)cnn1C1CCOCC1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-3-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]propanoic acid?
The InChIKey is OYFCVSCEYPGAHL-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-12-16(11-21-23(12)15-6-8-27-9-7-15)19(26)22-17(10-18(24)25)13-2-4-14(20)5-3-13/h2-5,11,15,17H,6-10H2,1H3,(H,22,26)(H,24,25)/t17-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-3-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]propanoic acid?
(3S)-3-(4-chlorophenyl)-3-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]propanoic acid has a molecular weight of 391.86 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-3-[[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 120531556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).