2-[4-[(3-chloro-2-methylphenyl)carbamoylamino]pyrazol-1-yl]acetic acid

C13H13ClN4O3 — CID 61182770

IUPAC2-[4-[(3-chloro-2-methylphenyl)carbamoylamino]pyrazol-1-yl]acetic acid
SMILESCc1c(Cl)cccc1NC(=O)Nc1cnn(CC(=O)O)c1
InChIInChI=1S/C13H13ClN4O3/c1-8-10(14)3-2-4-11(8)17-13(21)16-9-5-15-18(6-9)7-12(19)20/h2-6H,7H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyWIGLOZNEZZVEHX-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.57
Rot. Bonds4

About 2-[4-[(3-chloro-2-methylphenyl)carbamoylamino]pyrazol-1-yl]acetic acid

2-[4-[(3-chloro-2-methylphenyl)carbamoylamino]pyrazol-1-yl]acetic acid (PubChem CID 61182770) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 2-[4-[(3-chloro-2-methylphenyl)carbamoylamino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-chloro-2-methylphenyl)carbamoylamino]pyrazol-1-yl]acetic acid
PubChem CID61182770
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name2-[4-[(3-chloro-2-methylphenyl)carbamoylamino]pyrazol-1-yl]acetic acid
SMILESCc1c(Cl)cccc1NC(=O)Nc1cnn(CC(=O)O)c1
InChIInChI=1S/C13H13ClN4O3/c1-8-10(14)3-2-4-11(8)17-13(21)16-9-5-15-18(6-9)7-12(19)20/h2-6H,7H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyWIGLOZNEZZVEHX-UHFFFAOYSA-N
XLogP2.57
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2,6-dichlorophenyl)carbamoylamino]pyrazol-1-yl]acetic acid
CID 65499226
2-[4-[(3-chlorophenyl)carbamoylamino]pyrazol-1-yl]acetic acid
CID 61019050
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
2-[4-[(2,6-dibromophenyl)carbamoylamino]pyrazol-1-yl]acetic acid
CID 107601737
N-(3-chloro-2-methylphenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19515897
2-[4-[(5-methyl-3-pyridinyl)carbamoylamino]pyrazol-1-yl]acetic acid
CID 107586035
2-[4-[[2-(2-chlorophenyl)sulfanylacetyl]amino]pyrazol-1-yl]acetic acid
CID 61017710
methyl 2-[4-[(3-chloro-2-methylbenzoyl)amino]pyrazol-1-yl]acetate
CID 99843425
1-(3-chloro-2-methylphenyl)-3-(2-methylphenyl)urea
CID 19165606
5-[(3-chloro-2-methylphenyl)carbamoylamino]-5-oxopentanoic acid
CID 28931571
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]acetic acid
CID 43466013
2-[4-(propanoylamino)pyrazol-1-yl]acetic acid
CID 61018204

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloro-2-methylphenyl)carbamoylamino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(3-chloro-2-methylphenyl)carbamoylamino]pyrazol-1-yl]acetic acid (CID 61182770) is 2-[4-[(3-chloro-2-methylphenyl)carbamoylamino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3-chloro-2-methylphenyl)carbamoylamino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(3-chloro-2-methylphenyl)carbamoylamino]pyrazol-1-yl]acetic acid is Cc1c(Cl)cccc1NC(=O)Nc1cnn(CC(=O)O)c1.
What is the InChIKey of 2-[4-[(3-chloro-2-methylphenyl)carbamoylamino]pyrazol-1-yl]acetic acid?
The InChIKey is WIGLOZNEZZVEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-8-10(14)3-2-4-11(8)17-13(21)16-9-5-15-18(6-9)7-12(19)20/h2-6H,7H2,1H3,(H,19,20)(H2,16,17,21).
What are the key properties of 2-[4-[(3-chloro-2-methylphenyl)carbamoylamino]pyrazol-1-yl]acetic acid?
2-[4-[(3-chloro-2-methylphenyl)carbamoylamino]pyrazol-1-yl]acetic acid has a molecular weight of 308.73 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chloro-2-methylphenyl)carbamoylamino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 61182770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).