1-[(2-chlorophenyl)methyl]-N'-(2,5-dimethylfuran-3-carbonyl)-3,5-dimethylpyrazole-4-carbohydrazide

C20H21ClN4O3 — CID 7600649

IUPAC1-[(2-chlorophenyl)methyl]-N'-(2,5-dimethylfuran-3-carbonyl)-3,5-dimethylpyrazole-4-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)c(C)o1
InChIInChI=1S/C20H21ClN4O3/c1-11-9-16(14(4)28-11)19(26)22-23-20(27)18-12(2)24-25(13(18)3)10-15-7-5-6-8-17(15)21/h5-9H,10H2,1-4H3,(H,22,26)(H,23,27)
InChIKeyDSHACAZFALSZIW-UHFFFAOYSA-N
MW400.87 g/mol
LogP3.49
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-N'-(2,5-dimethylfuran-3-carbonyl)-3,5-dimethylpyrazole-4-carbohydrazide

1-[(2-chlorophenyl)methyl]-N'-(2,5-dimethylfuran-3-carbonyl)-3,5-dimethylpyrazole-4-carbohydrazide (PubChem CID 7600649) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N'-(2,5-dimethylfuran-3-carbonyl)-3,5-dimethylpyrazole-4-carbohydrazide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N'-(2,5-dimethylfuran-3-carbonyl)-3,5-dimethylpyrazole-4-carbohydrazide
PubChem CID7600649
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name1-[(2-chlorophenyl)methyl]-N'-(2,5-dimethylfuran-3-carbonyl)-3,5-dimethylpyrazole-4-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)c(C)o1
InChIInChI=1S/C20H21ClN4O3/c1-11-9-16(14(4)28-11)19(26)22-23-20(27)18-12(2)24-25(13(18)3)10-15-7-5-6-8-17(15)21/h5-9H,10H2,1-4H3,(H,22,26)(H,23,27)
InChIKeyDSHACAZFALSZIW-UHFFFAOYSA-N
XLogP3.49
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N'-(2,4,6-trichlorophenyl)pyrazole-4-carbohydrazide
CID 29204279
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2451343
(2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119243799
N-(1-amino-1-oxopropan-2-yl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 134045694
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(2-methylphenyl)pyrazole-4-carboxamide
CID 8713967
1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 8839325
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-pentan-3-ylpyrazole-4-carboxamide
CID 2121968
5-chloro-1-[(2-chlorophenyl)methyl]-N'-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-3-methylpyrazole-4-carbohydrazide
CID 29357963
N-(2-aminoethyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119382459
1-[(2-chlorophenyl)methyl]-N-(3-hydroxypropyl)-3,5-dimethylpyrazole-4-carboxamide
CID 78798305
3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119176931

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N'-(2,5-dimethylfuran-3-carbonyl)-3,5-dimethylpyrazole-4-carbohydrazide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N'-(2,5-dimethylfuran-3-carbonyl)-3,5-dimethylpyrazole-4-carbohydrazide (CID 7600649) is 1-[(2-chlorophenyl)methyl]-N'-(2,5-dimethylfuran-3-carbonyl)-3,5-dimethylpyrazole-4-carbohydrazide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N'-(2,5-dimethylfuran-3-carbonyl)-3,5-dimethylpyrazole-4-carbohydrazide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N'-(2,5-dimethylfuran-3-carbonyl)-3,5-dimethylpyrazole-4-carbohydrazide is Cc1cc(C(=O)NNC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)c(C)o1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N'-(2,5-dimethylfuran-3-carbonyl)-3,5-dimethylpyrazole-4-carbohydrazide?
The InChIKey is DSHACAZFALSZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-11-9-16(14(4)28-11)19(26)22-23-20(27)18-12(2)24-25(13(18)3)10-15-7-5-6-8-17(15)21/h5-9H,10H2,1-4H3,(H,22,26)(H,23,27).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N'-(2,5-dimethylfuran-3-carbonyl)-3,5-dimethylpyrazole-4-carbohydrazide?
1-[(2-chlorophenyl)methyl]-N'-(2,5-dimethylfuran-3-carbonyl)-3,5-dimethylpyrazole-4-carbohydrazide has a molecular weight of 400.87 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N'-(2,5-dimethylfuran-3-carbonyl)-3,5-dimethylpyrazole-4-carbohydrazide is sourced from PubChem (CID 7600649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).