4-chloro-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1-methylpyrazole-3-carboxamide

C12H15ClN4O — CID 6542114

IUPAC4-chloro-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Cl)c(C(=O)N/N=C\[C@H]2CC=CCC2)n1
InChIInChI=1S/C12H15ClN4O/c1-17-8-10(13)11(16-17)12(18)15-14-7-9-5-3-2-4-6-9/h2-3,7-9H,4-6H2,1H3,(H,15,18)/b14-7-/t9-/m0/s1
InChIKeyHYWXHORBFJKNQC-VUPJLDGMSA-N
MW266.73 g/mol
LogP2.15
Rot. Bonds3

About 4-chloro-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1-methylpyrazole-3-carboxamide

4-chloro-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1-methylpyrazole-3-carboxamide (PubChem CID 6542114) has the molecular formula C12H15ClN4O and a molecular weight of 266.73 g/mol. Its IUPAC name is 4-chloro-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1-methylpyrazole-3-carboxamide
PubChem CID6542114
Molecular FormulaC12H15ClN4O
Molecular Weight266.73 g/mol
Exact Mass266.09
IUPAC Name4-chloro-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Cl)c(C(=O)N/N=C\[C@H]2CC=CCC2)n1
InChIInChI=1S/C12H15ClN4O/c1-17-8-10(13)11(16-17)12(18)15-14-7-9-5-3-2-4-6-9/h2-3,7-9H,4-6H2,1H3,(H,15,18)/b14-7-/t9-/m0/s1
InChIKeyHYWXHORBFJKNQC-VUPJLDGMSA-N
XLogP2.15
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 8879163
N-(cyclohex-3-en-1-ylmethylideneamino)pyridine-3-carboxamide
CID 2847162
4-chloro-N-cyclopentyl-1-methylpyrazole-3-carboxamide
CID 891856
4-chloro-N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]-1-methylpyrazole-3-carboxamide
CID 5411858
7-amino-N-(cyclohex-3-en-1-ylmethylideneamino)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 4581087
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-5-(methoxymethyl)triazole-4-carboxamide
CID 6541525
5-bromo-N-[[(1R)-cyclohex-3-en-1-yl]methylideneamino]furan-2-carboxamide
CID 6744568
N-(cyclohex-3-en-1-ylmethylideneamino)-3,4,5-triethoxybenzamide
CID 4284362
N'-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-N-propan-2-yloxamide
CID 9351479
3,5,6-trichloro-4-[(2Z)-2-[[(1R)-cyclohex-3-en-1-yl]methylidene]hydrazinyl]pyridine-2-carboxylic acid
CID 7937240
4-chloro-1-methyl-N-[(Z)-1-pyridin-4-ylethylideneamino]pyrazole-3-carboxamide
CID 5454090
1-[(E)-cyclohex-3-en-1-ylmethylideneamino]-3-methylthiourea
CID 110337362

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-chloro-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1-methylpyrazole-3-carboxamide (CID 6542114) is 4-chloro-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1-methylpyrazole-3-carboxamide is Cn1cc(Cl)c(C(=O)N/N=C\[C@H]2CC=CCC2)n1.
What is the InChIKey of 4-chloro-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1-methylpyrazole-3-carboxamide?
The InChIKey is HYWXHORBFJKNQC-VUPJLDGMSA-N. The full InChI is InChI=1S/C12H15ClN4O/c1-17-8-10(13)11(16-17)12(18)15-14-7-9-5-3-2-4-6-9/h2-3,7-9H,4-6H2,1H3,(H,15,18)/b14-7-/t9-/m0/s1.
What are the key properties of 4-chloro-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1-methylpyrazole-3-carboxamide?
4-chloro-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1-methylpyrazole-3-carboxamide has a molecular weight of 266.73 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 6542114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).