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

C16H13Cl2N5O3 — CID 19496248

IUPAC4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(C(=O)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)c1C(=O)O
InChIInChI=1S/C16H13Cl2N5O3/c1-22-14(16(25)26)11(7-19-22)15(24)20-13-4-5-23(21-13)8-9-2-3-10(17)6-12(9)18/h2-7H,8H2,1H3,(H,25,26)(H,20,21,24)
InChIKeyHDUHVNFVDKPFLQ-UHFFFAOYSA-N
MW394.22 g/mol
LogP2.92
Rot. Bonds5

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

4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 19496248) has the molecular formula C16H13Cl2N5O3 and a molecular weight of 394.22 g/mol. Its IUPAC name is 4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID19496248
Molecular FormulaC16H13Cl2N5O3
Molecular Weight394.22 g/mol
Exact Mass393.04
IUPAC Name4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(C(=O)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)c1C(=O)O
InChIInChI=1S/C16H13Cl2N5O3/c1-22-14(16(25)26)11(7-19-22)15(24)20-13-4-5-23(21-13)8-9-2-3-10(17)6-12(9)18/h2-7H,8H2,1H3,(H,25,26)(H,20,21,24)
InChIKeyHDUHVNFVDKPFLQ-UHFFFAOYSA-N
XLogP2.92
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496154
4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496378
4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498642
3-[4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471259
2,3-dichloro-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19347045
4-[(2,4-dichlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496071
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476178
2-[3-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500207
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]pyridine-2-carboxamide
CID 35537616
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dimethoxybenzamide
CID 19345356
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)urea
CID 17380831
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 19345252

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid (CID 19496248) is 4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid is Cn1ncc(C(=O)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)c1C(=O)O.
What is the InChIKey of 4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is HDUHVNFVDKPFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N5O3/c1-22-14(16(25)26)11(7-19-22)15(24)20-13-4-5-23(21-13)8-9-2-3-10(17)6-12(9)18/h2-7H,8H2,1H3,(H,25,26)(H,20,21,24).
What are the key properties of 4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid?
4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 394.22 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 19496248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).