4-chloro-1-methyl-N-[(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide

C12H10ClN5O3 — CID 841319

IUPAC4-chloro-1-methyl-N-[(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)NN=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10ClN5O3/c1-17-11(10(13)7-15-17)12(19)16-14-6-8-2-4-9(5-3-8)18(20)21/h2-7H,1H3,(H,16,19)
InChIKeyRGASXJFQKUBXJQ-UHFFFAOYSA-N
MW307.70 g/mol
LogP1.75
Rot. Bonds4

About 4-chloro-1-methyl-N-[(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide

4-chloro-1-methyl-N-[(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide (PubChem CID 841319) has the molecular formula C12H10ClN5O3 and a molecular weight of 307.70 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-[(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-[(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide
PubChem CID841319
Molecular FormulaC12H10ClN5O3
Molecular Weight307.70 g/mol
Exact Mass307.05
IUPAC Name4-chloro-1-methyl-N-[(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)NN=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10ClN5O3/c1-17-11(10(13)7-15-17)12(19)16-14-6-8-2-4-9(5-3-8)18(20)21/h2-7H,1H3,(H,16,19)
InChIKeyRGASXJFQKUBXJQ-UHFFFAOYSA-N
XLogP1.75
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-[(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-[(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide (CID 841319) is 4-chloro-1-methyl-N-[(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-[(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-[(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide is Cn1ncc(Cl)c1C(=O)NN=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-1-methyl-N-[(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide?
The InChIKey is RGASXJFQKUBXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O3/c1-17-11(10(13)7-15-17)12(19)16-14-6-8-2-4-9(5-3-8)18(20)21/h2-7H,1H3,(H,16,19).
What are the key properties of 4-chloro-1-methyl-N-[(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide?
4-chloro-1-methyl-N-[(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide has a molecular weight of 307.70 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-[(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide is sourced from PubChem (CID 841319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).