2-[4-[(3,5-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid

C12H9Cl2N3O3 — CID 19500464

IUPAC2-[4-[(3,5-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)Nc2cc(Cl)cc(Cl)c2)cn1
InChIInChI=1S/C12H9Cl2N3O3/c13-8-1-9(14)3-10(2-8)16-12(20)7-4-15-17(5-7)6-11(18)19/h1-5H,6H2,(H,16,20)(H,18,19)
InChIKeyFFKKESQKLDCJKO-UHFFFAOYSA-N
MW314.13 g/mol
LogP2.53
Rot. Bonds4

About 2-[4-[(3,5-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid

2-[4-[(3,5-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19500464) has the molecular formula C12H9Cl2N3O3 and a molecular weight of 314.13 g/mol. Its IUPAC name is 2-[4-[(3,5-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3,5-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19500464
Molecular FormulaC12H9Cl2N3O3
Molecular Weight314.13 g/mol
Exact Mass313.00
IUPAC Name2-[4-[(3,5-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)Nc2cc(Cl)cc(Cl)c2)cn1
InChIInChI=1S/C12H9Cl2N3O3/c13-8-1-9(14)3-10(2-8)16-12(20)7-4-15-17(5-7)6-11(18)19/h1-5H,6H2,(H,16,20)(H,18,19)
InChIKeyFFKKESQKLDCJKO-UHFFFAOYSA-N
XLogP2.53
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500506
2-[4-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500463
2-[4-[(1-ethylpyrazol-4-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500808
2-[4-[(5-chloro-2-methylphenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500472
2-[4-[(2-benzoyl-4-chlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500505
3-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471125
2-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500742
2-[4-[(3,5-dichlorophenyl)sulfonylamino]pyrazol-1-yl]acetic acid
CID 61018514
2-[4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500613
2-[4-[[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500724
2-[4-(1H-pyrazole-4-carbonylamino)pyrazol-1-yl]acetic acid
CID 61019180
2-[4-[(3-chlorophenyl)carbamoylamino]pyrazol-1-yl]acetic acid
CID 61019050

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(3,5-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid (CID 19500464) is 2-[4-[(3,5-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3,5-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(3,5-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)Nc2cc(Cl)cc(Cl)c2)cn1.
What is the InChIKey of 2-[4-[(3,5-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is FFKKESQKLDCJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O3/c13-8-1-9(14)3-10(2-8)16-12(20)7-4-15-17(5-7)6-11(18)19/h1-5H,6H2,(H,16,20)(H,18,19).
What are the key properties of 2-[4-[(3,5-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid?
2-[4-[(3,5-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 314.13 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19500464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).