2-[4-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid

C16H16Cl2N4O4 — CID 120697471

IUPAC2-[4-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)cn1
InChIInChI=1S/C16H16Cl2N4O4/c1-16(2,15(25)26)22-8-10(6-20-22)21-13(23)7-19-14(24)9-3-4-11(17)12(18)5-9/h3-6,8H,7H2,1-2H3,(H,19,24)(H,21,23)(H,25,26)
InChIKeyRPBZUWLQJMRRGR-UHFFFAOYSA-N
MW399.23 g/mol
LogP2.38
Rot. Bonds6

About 2-[4-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid

2-[4-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid (PubChem CID 120697471) has the molecular formula C16H16Cl2N4O4 and a molecular weight of 399.23 g/mol. Its IUPAC name is 2-[4-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
PubChem CID120697471
Molecular FormulaC16H16Cl2N4O4
Molecular Weight399.23 g/mol
Exact Mass398.05
IUPAC Name2-[4-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)cn1
InChIInChI=1S/C16H16Cl2N4O4/c1-16(2,15(25)26)22-8-10(6-20-22)21-13(23)7-19-14(24)9-3-4-11(17)12(18)5-9/h3-6,8H,7H2,1-2H3,(H,19,24)(H,21,23)(H,25,26)
InChIKeyRPBZUWLQJMRRGR-UHFFFAOYSA-N
XLogP2.38
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]benzamide
CID 86861977
2-[4-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697747
2-methyl-2-[4-[(4-methylbenzoyl)amino]pyrazol-1-yl]propanoic acid
CID 120696431
2-[4-[(4-tert-butylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696583
3,4-dichloro-N-[2-oxo-2-(pyridin-3-ylamino)ethyl]benzamide
CID 26592239
2-[4-[[4-(diethylcarbamoyl)benzoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696513
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-3,4-dimethylbenzamide
CID 9411502
2-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696680
2-[4-[[4-chloro-3-(2-oxoimidazolidin-1-yl)benzoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696743
2-[4-(1,3-benzodioxole-5-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid
CID 120697282
2-[4-[[2-(2-methoxyethoxy)acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696437
3,4-dichloro-N-[2-(2,6-dichloroanilino)-2-oxoethyl]benzamide
CID 113001415

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid (CID 120697471) is 2-[4-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)n1cc(NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)cn1.
What is the InChIKey of 2-[4-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is RPBZUWLQJMRRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4O4/c1-16(2,15(25)26)22-8-10(6-20-22)21-13(23)7-19-14(24)9-3-4-11(17)12(18)5-9/h3-6,8H,7H2,1-2H3,(H,19,24)(H,21,23)(H,25,26).
What are the key properties of 2-[4-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
2-[4-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 399.23 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]amino]pyrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 120697471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).