(Z,1S,4S)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine

C21H25ClN4 — CID 8005097

IUPAC(Z,1S,4S)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N\N=C1\C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C21H25ClN4/c1-14-17(19(22)26(25-14)16-8-6-5-7-9-16)13-23-24-18-12-15-10-11-21(18,4)20(15,2)3/h5-9,13,15H,10-12H2,1-4H3/b23-13-,24-18-/t15-,21+/m0/s1
InChIKeyQMGWPHKTOVSBIY-KXBAPAOMSA-N
MW368.91 g/mol
LogP5.46
Rot. Bonds3

About (Z,1S,4S)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine

(Z,1S,4S)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine (PubChem CID 8005097) has the molecular formula C21H25ClN4 and a molecular weight of 368.91 g/mol. Its IUPAC name is (Z,1S,4S)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine.

Molecular Properties

Compound Name(Z,1S,4S)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
PubChem CID8005097
Molecular FormulaC21H25ClN4
Molecular Weight368.91 g/mol
Exact Mass368.18
IUPAC Name(Z,1S,4S)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N\N=C1\C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C21H25ClN4/c1-14-17(19(22)26(25-14)16-8-6-5-7-9-16)13-23-24-18-12-15-10-11-21(18,4)20(15,2)3/h5-9,13,15H,10-12H2,1-4H3/b23-13-,24-18-/t15-,21+/m0/s1
InChIKeyQMGWPHKTOVSBIY-KXBAPAOMSA-N
XLogP5.46
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.91
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z,1S,4S)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine with MolForge

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Related Compounds

1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(2,6-dimethylpiperidin-1-yl)methanimine
CID 3319538
(Z)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanimine
CID 6597521
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidenehydrazine
CID 699347
(NE)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydroxylamine
CID 6483733
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]cyclopropanecarboxamide
CID 6907935
(Z,1R,4R)-1,7,7-trimethyl-N-[(Z)-(4-nitrophenyl)methylideneamino]bicyclo[2.2.1]heptan-2-imine
CID 9113913
N-(4-benzylpiperazin-1-yl)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methanimine
CID 2322272
(E)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-phenylmethoxymethanimine
CID 46567036
2-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 1079704
cis-(1R,3R)-3-(1H-benzimidazol-2-yl)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,2,2-trimethylcyclopentane-1-carboxamide
CID 51618763
(Z)-1-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-N-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanimine
CID 7819051
2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzonitrile
CID 2795287

Frequently Asked Questions

What is the IUPAC name of (Z,1S,4S)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
The IUPAC name of (Z,1S,4S)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine (CID 8005097) is (Z,1S,4S)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine.
What is the SMILES notation for (Z,1S,4S)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
The canonical SMILES for (Z,1S,4S)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine is Cc1nn(-c2ccccc2)c(Cl)c1/C=N\N=C1\C[C@@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of (Z,1S,4S)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
The InChIKey is QMGWPHKTOVSBIY-KXBAPAOMSA-N. The full InChI is InChI=1S/C21H25ClN4/c1-14-17(19(22)26(25-14)16-8-6-5-7-9-16)13-23-24-18-12-15-10-11-21(18,4)20(15,2)3/h5-9,13,15H,10-12H2,1-4H3/b23-13-,24-18-/t15-,21+/m0/s1.
What are the key properties of (Z,1S,4S)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine?
(Z,1S,4S)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine has a molecular weight of 368.91 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1S,4S)-N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine is sourced from PubChem (CID 8005097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).