2-[4-[[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid

C16H12Cl3N5O3 — CID 19500724

IUPAC2-[4-[[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)Nc2nn(Cc3c(Cl)cccc3Cl)cc2Cl)cn1
InChIInChI=1S/C16H12Cl3N5O3/c17-11-2-1-3-12(18)10(11)6-24-7-13(19)15(22-24)21-16(27)9-4-20-23(5-9)8-14(25)26/h1-5,7H,6,8H2,(H,25,26)(H,21,22,27)
InChIKeyRKRYDJKUUHBOQF-UHFFFAOYSA-N
MW428.66 g/mol
LogP3.42
Rot. Bonds6

About 2-[4-[[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid

2-[4-[[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19500724) has the molecular formula C16H12Cl3N5O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is 2-[4-[[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19500724
Molecular FormulaC16H12Cl3N5O3
Molecular Weight428.66 g/mol
Exact Mass427.00
IUPAC Name2-[4-[[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)Nc2nn(Cc3c(Cl)cccc3Cl)cc2Cl)cn1
InChIInChI=1S/C16H12Cl3N5O3/c17-11-2-1-3-12(18)10(11)6-24-7-13(19)15(22-24)21-16(27)9-4-20-23(5-9)8-14(25)26/h1-5,7H,6,8H2,(H,25,26)(H,21,22,27)
InChIKeyRKRYDJKUUHBOQF-UHFFFAOYSA-N
XLogP3.42
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.66
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid with MolForge

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Related Compounds

N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(pyrazol-1-ylmethyl)benzamide
CID 19405320
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(5-methylpyrazol-1-yl)acetamide
CID 19522929
2,4-dichloro-N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19409055
2-[4-[[4-bromo-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500822
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-[[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504633
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555640
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19513117
4-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496264
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-phenylacetamide
CID 19396536
2-[4-[(3,5-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500464

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid (CID 19500724) is 2-[4-[[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)Nc2nn(Cc3c(Cl)cccc3Cl)cc2Cl)cn1.
What is the InChIKey of 2-[4-[[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is RKRYDJKUUHBOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3N5O3/c17-11-2-1-3-12(18)10(11)6-24-7-13(19)15(22-24)21-16(27)9-4-20-23(5-9)8-14(25)26/h1-5,7H,6,8H2,(H,25,26)(H,21,22,27).
What are the key properties of 2-[4-[[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid?
2-[4-[[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 428.66 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19500724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).