[(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] N-(4-chlorophenyl)carbamate

C13H12Cl2N4O2 — CID 2777400

IUPAC[(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] N-(4-chlorophenyl)carbamate
SMILESCc1nn(C)c(Cl)c1C=NOC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H12Cl2N4O2/c1-8-11(12(15)19(2)18-8)7-16-21-13(20)17-10-5-3-9(14)4-6-10/h3-7H,1-2H3,(H,17,20)
InChIKeyIMHCMTRHCJJHJP-UHFFFAOYSA-N
MW327.17 g/mol
LogP3.62
Rot. Bonds3

About [(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] N-(4-chlorophenyl)carbamate

[(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] N-(4-chlorophenyl)carbamate (PubChem CID 2777400) has the molecular formula C13H12Cl2N4O2 and a molecular weight of 327.17 g/mol. Its IUPAC name is [(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name[(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] N-(4-chlorophenyl)carbamate
PubChem CID2777400
Molecular FormulaC13H12Cl2N4O2
Molecular Weight327.17 g/mol
Exact Mass326.03
IUPAC Name[(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] N-(4-chlorophenyl)carbamate
SMILESCc1nn(C)c(Cl)c1C=NOC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H12Cl2N4O2/c1-8-11(12(15)19(2)18-8)7-16-21-13(20)17-10-5-3-9(14)4-6-10/h3-7H,1-2H3,(H,17,20)
InChIKeyIMHCMTRHCJJHJP-UHFFFAOYSA-N
XLogP3.62
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-N'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea
CID 16193476
N-(4-chlorophenyl)-N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]urea
CID 842009
1-(tert-butyl)-4-[({[(3,4-dichloroanilino)carbonyl]oxy}imino)methyl]-3,5-dimethyl-1H-pyrazole
CID 9583469
1-(tert-butyl)-4-[({[(4-chloroanilino)carbonyl]oxy}imino)methyl]-3,5-dimethyl-1H-pyrazole
CID 9583467
1-(tert-butyl)-4-[({[(3-chloro-4-methylanilino)carbonyl]oxy}imino)methyl]-3,5-dimethyl-1H-pyrazole
CID 9583470
N-(3-chlorophenyl)-N'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea
CID 16194290
(Z)-methyl 2-((5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene)hydrazinecarboxylate
CID 5399642
methyl N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]carbamate
CID 6893196
[(Z)-[1-amino-2-[3-(trifluoromethyl)pyrazol-1-yl]ethylidene]amino] N-(4-chlorophenyl)carbamate
CID 5778305
N-(4-chlorophenyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide
CID 16026470
N-(4-Chlorophenyl)-N'-[(1-ethyl-3-methyl-1H-pyrazol-4-YL)methyl]urea
CID 898365
3-(4-chlorophenyl)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-methylurea
CID 4319309

Frequently Asked Questions

What is the IUPAC name of [(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] N-(4-chlorophenyl)carbamate?
The IUPAC name of [(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] N-(4-chlorophenyl)carbamate (CID 2777400) is [(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] N-(4-chlorophenyl)carbamate.
What is the SMILES notation for [(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] N-(4-chlorophenyl)carbamate?
The canonical SMILES for [(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] N-(4-chlorophenyl)carbamate is Cc1nn(C)c(Cl)c1C=NOC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] N-(4-chlorophenyl)carbamate?
The InChIKey is IMHCMTRHCJJHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4O2/c1-8-11(12(15)19(2)18-8)7-16-21-13(20)17-10-5-3-9(14)4-6-10/h3-7H,1-2H3,(H,17,20).
What are the key properties of [(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] N-(4-chlorophenyl)carbamate?
[(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] N-(4-chlorophenyl)carbamate has a molecular weight of 327.17 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-chloro-1,3-dimethylpyrazol-4-yl)methylideneamino] N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 2777400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).