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

C12H9Cl2N3O3 — CID 19500463

IUPAC2-[4-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)Nc2ccc(Cl)cc2Cl)cn1
InChIInChI=1S/C12H9Cl2N3O3/c13-8-1-2-10(9(14)3-8)16-12(20)7-4-15-17(5-7)6-11(18)19/h1-5H,6H2,(H,16,20)(H,18,19)
InChIKeyQTQGEOSHRRVBOJ-UHFFFAOYSA-N
MW314.13 g/mol
LogP2.53
Rot. Bonds4

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

2-[4-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19500463) has the molecular formula C12H9Cl2N3O3 and a molecular weight of 314.13 g/mol. Its IUPAC name is 2-[4-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19500463
Molecular FormulaC12H9Cl2N3O3
Molecular Weight314.13 g/mol
Exact Mass313.00
IUPAC Name2-[4-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)Nc2ccc(Cl)cc2Cl)cn1
InChIInChI=1S/C12H9Cl2N3O3/c13-8-1-2-10(9(14)3-8)16-12(20)7-4-15-17(5-7)6-11(18)19/h1-5H,6H2,(H,16,20)(H,18,19)
InChIKeyQTQGEOSHRRVBOJ-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-[(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
2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500506
2-[4-[(3,5-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500464
N-(5-chloro-2-methoxyphenyl)-1-ethylpyrazole-4-carboxamide
CID 35295311
2-[4-[[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500724
1-benzyl-N-(5-chloro-2-methoxyphenyl)pyrazole-4-carboxamide
CID 29202321
2-[4-[(1-ethylpyrazol-4-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500808
N-(2-amino-4-chlorophenyl)-1-methylpyrazole-4-carboxamide
CID 28742303
3-[4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471259
N-(2,4-dichlorophenyl)-1,2-oxazole-4-carboxamide
CID 110864022
3-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471125

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid (CID 19500463) is 2-[4-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)Nc2ccc(Cl)cc2Cl)cn1.
What is the InChIKey of 2-[4-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is QTQGEOSHRRVBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O3/c13-8-1-2-10(9(14)3-8)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-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid?
2-[4-[(2,4-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-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19500463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).