2-[4-[[2-(3-chlorophenyl)-3-methylbutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid

C18H22ClN3O3 — CID 120696485

IUPAC2-[4-[[2-(3-chlorophenyl)-3-methylbutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)C(C(=O)Nc1cnn(C(C)(C)C(=O)O)c1)c1cccc(Cl)c1
InChIInChI=1S/C18H22ClN3O3/c1-11(2)15(12-6-5-7-13(19)8-12)16(23)21-14-9-20-22(10-14)18(3,4)17(24)25/h5-11,15H,1-4H3,(H,21,23)(H,24,25)
InChIKeyPRLUDPAMOXVTCJ-UHFFFAOYSA-N
MW363.85 g/mol
LogP3.73
Rot. Bonds6

About 2-[4-[[2-(3-chlorophenyl)-3-methylbutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid

2-[4-[[2-(3-chlorophenyl)-3-methylbutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid (PubChem CID 120696485) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is 2-[4-[[2-(3-chlorophenyl)-3-methylbutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[2-(3-chlorophenyl)-3-methylbutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
PubChem CID120696485
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name2-[4-[[2-(3-chlorophenyl)-3-methylbutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)C(C(=O)Nc1cnn(C(C)(C)C(=O)O)c1)c1cccc(Cl)c1
InChIInChI=1S/C18H22ClN3O3/c1-11(2)15(12-6-5-7-13(19)8-12)16(23)21-14-9-20-22(10-14)18(3,4)17(24)25/h5-11,15H,1-4H3,(H,21,23)(H,24,25)
InChIKeyPRLUDPAMOXVTCJ-UHFFFAOYSA-N
XLogP3.73
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[4-[[(2S)-2-phenylpropanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696756
2-[4-[[3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696694
2-[4-[2-(1-benzofuran-2-yl)propanoylamino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697344
2-[4-[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696695
2-methyl-2-[4-[[2-(2-methylphenyl)sulfanylacetyl]amino]pyrazol-1-yl]propanoic acid
CID 120696215
2-methyl-2-[4-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696404
2-[4-[(4-tert-butylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696583
2-[4-[(5-bromothiophene-3-carbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696576
2-methyl-2-[4-[(4-methylbenzoyl)amino]pyrazol-1-yl]propanoic acid
CID 120696431
2-methyl-2-[4-[(2-propan-2-ylsulfonylacetyl)amino]pyrazol-1-yl]propanoic acid
CID 120696216
2-methyl-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696478
2-methyl-2-[4-(3-propan-2-yloxypropanoylamino)pyrazol-1-yl]propanoic acid
CID 120696798

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-chlorophenyl)-3-methylbutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[2-(3-chlorophenyl)-3-methylbutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid (CID 120696485) is 2-[4-[[2-(3-chlorophenyl)-3-methylbutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[2-(3-chlorophenyl)-3-methylbutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[2-(3-chlorophenyl)-3-methylbutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid is CC(C)C(C(=O)Nc1cnn(C(C)(C)C(=O)O)c1)c1cccc(Cl)c1.
What is the InChIKey of 2-[4-[[2-(3-chlorophenyl)-3-methylbutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is PRLUDPAMOXVTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-11(2)15(12-6-5-7-13(19)8-12)16(23)21-14-9-20-22(10-14)18(3,4)17(24)25/h5-11,15H,1-4H3,(H,21,23)(H,24,25).
What are the key properties of 2-[4-[[2-(3-chlorophenyl)-3-methylbutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
2-[4-[[2-(3-chlorophenyl)-3-methylbutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 363.85 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-chlorophenyl)-3-methylbutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 120696485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).