(1E,5Z)-2-chloro-N-methyl-5-[(E)-(4-methylidene-1H-pyrazol-5-ylidene)methyl]-3-propan-2-ylidenehepta-1,5-dien-1-amine;ethane

C18H28ClN3 — CID 145192700

IUPAC(1E,5Z)-2-chloro-N-methyl-5-[(E)-(4-methylidene-1H-pyrazol-5-ylidene)methyl]-3-propan-2-ylidenehepta-1,5-dien-1-amine;ethane
SMILESC=c1cn[nH]/c1=C/C(=C\C)CC(=C(C)C)/C(Cl)=C\NC.CC
InChIInChI=1S/C16H22ClN3.C2H6/c1-6-13(8-16-12(4)9-19-20-16)7-14(11(2)3)15(17)10-18-5;1-2/h6,8-10,18,20H,4,7H2,1-3,5H3;1-2H3/b13-6-,15-10+,16-8+;
InChIKeyNJZABPUDYUJLAA-GZGJZCHLSA-N
MW321.90 g/mol
LogP3.60
Rot. Bonds5

About (1E,5Z)-2-chloro-N-methyl-5-[(E)-(4-methylidene-1H-pyrazol-5-ylidene)methyl]-3-propan-2-ylidenehepta-1,5-dien-1-amine;ethane

(1E,5Z)-2-chloro-N-methyl-5-[(E)-(4-methylidene-1H-pyrazol-5-ylidene)methyl]-3-propan-2-ylidenehepta-1,5-dien-1-amine;ethane (PubChem CID 145192700) has the molecular formula C18H28ClN3 and a molecular weight of 321.90 g/mol. Its IUPAC name is (1E,5Z)-2-chloro-N-methyl-5-[(E)-(4-methylidene-1H-pyrazol-5-ylidene)methyl]-3-propan-2-ylidenehepta-1,5-dien-1-amine;ethane.

Molecular Properties

Compound Name(1E,5Z)-2-chloro-N-methyl-5-[(E)-(4-methylidene-1H-pyrazol-5-ylidene)methyl]-3-propan-2-ylidenehepta-1,5-dien-1-amine;ethane
PubChem CID145192700
Molecular FormulaC18H28ClN3
Molecular Weight321.90 g/mol
Exact Mass321.20
IUPAC Name(1E,5Z)-2-chloro-N-methyl-5-[(E)-(4-methylidene-1H-pyrazol-5-ylidene)methyl]-3-propan-2-ylidenehepta-1,5-dien-1-amine;ethane
SMILESC=c1cn[nH]/c1=C/C(=C\C)CC(=C(C)C)/C(Cl)=C\NC.CC
InChIInChI=1S/C16H22ClN3.C2H6/c1-6-13(8-16-12(4)9-19-20-16)7-14(11(2)3)15(17)10-18-5;1-2/h6,8-10,18,20H,4,7H2,1-3,5H3;1-2H3/b13-6-,15-10+,16-8+;
InChIKeyNJZABPUDYUJLAA-GZGJZCHLSA-N
XLogP3.60
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.90
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1E,5Z)-2-chloro-N-methyl-5-[(E)-(4-methylidene-1H-pyrazol-5-ylidene)methyl]-3-propan-2-ylidenehepta-1,5-dien-1-amine;ethane with MolForge

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Related Compounds

N-[(E)-(4-methylidene-1H-pyrazol-5-ylidene)methyl]ethanimine
CID 165136855
potassium methyl-[(E)-(4-methylidene-1H-pyrazol-5-ylidene)methyl]azanide
CID 176963239
(4E,5E)-4-but-3-en-2-ylidene-5-ethylidene-1H-pyrazole;ethane
CID 143334506
(5Z)-5-butan-2-ylidene-4-methylidene-1H-pyrazole
CID 167502334
ethane;(4E)-5-methylidene-4-(2-methylprop-2-enylidene)-1H-pyrazole
CID 144598133
5-ethenyl-4-prop-1-en-2-yl-1H-pyrazole
CID 143124690
(4Z)-6-(4-chloropyrazol-1-yl)-4-methyl-3-propan-2-ylidenehepta-4,6-dienoic acid
CID 142974439
ethane;4-(4-methylpenta-1,3-dien-2-yl)-1H-pyrazole
CID 143862228
5-[(Z)-prop-1-enyl]-4-prop-1-en-2-yl-1H-pyrazole
CID 155741579
1-(5-tert-butyl-1H-pyrazol-4-yl)-2-(methylamino)ethanol
CID 83831395
5-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole
CID 143483242
2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]cyclobutan-1-ol
CID 112633838

Frequently Asked Questions

What is the IUPAC name of (1E,5Z)-2-chloro-N-methyl-5-[(E)-(4-methylidene-1H-pyrazol-5-ylidene)methyl]-3-propan-2-ylidenehepta-1,5-dien-1-amine;ethane?
The IUPAC name of (1E,5Z)-2-chloro-N-methyl-5-[(E)-(4-methylidene-1H-pyrazol-5-ylidene)methyl]-3-propan-2-ylidenehepta-1,5-dien-1-amine;ethane (CID 145192700) is (1E,5Z)-2-chloro-N-methyl-5-[(E)-(4-methylidene-1H-pyrazol-5-ylidene)methyl]-3-propan-2-ylidenehepta-1,5-dien-1-amine;ethane.
What is the SMILES notation for (1E,5Z)-2-chloro-N-methyl-5-[(E)-(4-methylidene-1H-pyrazol-5-ylidene)methyl]-3-propan-2-ylidenehepta-1,5-dien-1-amine;ethane?
The canonical SMILES for (1E,5Z)-2-chloro-N-methyl-5-[(E)-(4-methylidene-1H-pyrazol-5-ylidene)methyl]-3-propan-2-ylidenehepta-1,5-dien-1-amine;ethane is C=c1cn[nH]/c1=C/C(=C\C)CC(=C(C)C)/C(Cl)=C\NC.CC.
What is the InChIKey of (1E,5Z)-2-chloro-N-methyl-5-[(E)-(4-methylidene-1H-pyrazol-5-ylidene)methyl]-3-propan-2-ylidenehepta-1,5-dien-1-amine;ethane?
The InChIKey is NJZABPUDYUJLAA-GZGJZCHLSA-N. The full InChI is InChI=1S/C16H22ClN3.C2H6/c1-6-13(8-16-12(4)9-19-20-16)7-14(11(2)3)15(17)10-18-5;1-2/h6,8-10,18,20H,4,7H2,1-3,5H3;1-2H3/b13-6-,15-10+,16-8+;.
What are the key properties of (1E,5Z)-2-chloro-N-methyl-5-[(E)-(4-methylidene-1H-pyrazol-5-ylidene)methyl]-3-propan-2-ylidenehepta-1,5-dien-1-amine;ethane?
(1E,5Z)-2-chloro-N-methyl-5-[(E)-(4-methylidene-1H-pyrazol-5-ylidene)methyl]-3-propan-2-ylidenehepta-1,5-dien-1-amine;ethane has a molecular weight of 321.90 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5Z)-2-chloro-N-methyl-5-[(E)-(4-methylidene-1H-pyrazol-5-ylidene)methyl]-3-propan-2-ylidenehepta-1,5-dien-1-amine;ethane is sourced from PubChem (CID 145192700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).