4-chloro-1,3-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]pyrazole-5-carboxamide

C13H12ClN5O3 — CID 6874672

IUPAC4-chloro-1,3-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])c1Cl
InChIInChI=1S/C13H12ClN5O3/c1-8-11(14)12(18(2)17-8)13(20)16-15-7-9-5-3-4-6-10(9)19(21)22/h3-7H,1-2H3,(H,16,20)/b15-7+
InChIKeyTXJGGPNGZXWKRK-VIZOYTHASA-N
MW321.72 g/mol
LogP2.05
Rot. Bonds4

About 4-chloro-1,3-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]pyrazole-5-carboxamide

4-chloro-1,3-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]pyrazole-5-carboxamide (PubChem CID 6874672) has the molecular formula C13H12ClN5O3 and a molecular weight of 321.72 g/mol. Its IUPAC name is 4-chloro-1,3-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1,3-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]pyrazole-5-carboxamide
PubChem CID6874672
Molecular FormulaC13H12ClN5O3
Molecular Weight321.72 g/mol
Exact Mass321.06
IUPAC Name4-chloro-1,3-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])c1Cl
InChIInChI=1S/C13H12ClN5O3/c1-8-11(14)12(18(2)17-8)13(20)16-15-7-9-5-3-4-6-10(9)19(21)22/h3-7H,1-2H3,(H,16,20)/b15-7+
InChIKeyTXJGGPNGZXWKRK-VIZOYTHASA-N
XLogP2.05
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 52.05
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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Related Compounds

2,8-dimethyl-N-[(2-nitrophenyl)methylideneamino]imidazo[1,2-a]pyridine-3-carboxamide
CID 2802392
N-[(4-bromophenyl)methylideneamino]-4-chloro-1,3-dimethylpyrazole-5-carboxamide
CID 1003079
2-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5414501
2,4-dichloro-N-[(2-nitrophenyl)methylideneamino]benzamide
CID 774246
2-methyl-N-[(Z)-(2-nitrophenyl)methylideneamino]furan-3-carboxamide
CID 5403994
[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854
3-chloro-N-[(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4319097
4-bromo-1,3-dimethyl-N-[(2-methylphenyl)methylideneamino]pyrazole-5-carboxamide
CID 831779
3,5-dichloro-N-[(E)-(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 11741322
1,3-dimethyl-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide
CID 6873486
N-[(E)-(2-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 6872935

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,3-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1,3-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]pyrazole-5-carboxamide (CID 6874672) is 4-chloro-1,3-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1,3-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1,3-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]pyrazole-5-carboxamide is Cc1nn(C)c(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])c1Cl.
What is the InChIKey of 4-chloro-1,3-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]pyrazole-5-carboxamide?
The InChIKey is TXJGGPNGZXWKRK-VIZOYTHASA-N. The full InChI is InChI=1S/C13H12ClN5O3/c1-8-11(14)12(18(2)17-8)13(20)16-15-7-9-5-3-4-6-10(9)19(21)22/h3-7H,1-2H3,(H,16,20)/b15-7+.
What are the key properties of 4-chloro-1,3-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]pyrazole-5-carboxamide?
4-chloro-1,3-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]pyrazole-5-carboxamide has a molecular weight of 321.72 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,3-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]pyrazole-5-carboxamide is sourced from PubChem (CID 6874672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).