(E,3Z)-N-[(Z)-1-chloropent-1-enyl]-1-cyclohexyl-3-ethylidene-5-(1-methylpyrazol-4-yl)pyrrol-2-imine

C21H29ClN4 — CID 177186410

IUPAC(E,3Z)-N-[(Z)-1-chloropent-1-enyl]-1-cyclohexyl-3-ethylidene-5-(1-methylpyrazol-4-yl)pyrrol-2-imine
SMILESC/C=C1/C=C(c2cnn(C)c2)N(C2CCCCC2)/C1=N/C(Cl)=C/CCC
InChIInChI=1S/C21H29ClN4/c1-4-6-12-20(22)24-21-16(5-2)13-19(17-14-23-25(3)15-17)26(21)18-10-8-7-9-11-18/h5,12-15,18H,4,6-11H2,1-3H3/b16-5-,20-12+,24-21+
InChIKeyGCKQCNBOBCMBFR-LMFYHMDXSA-N
MW372.94 g/mol
LogP5.63
Rot. Bonds5

About (E,3Z)-N-[(Z)-1-chloropent-1-enyl]-1-cyclohexyl-3-ethylidene-5-(1-methylpyrazol-4-yl)pyrrol-2-imine

(E,3Z)-N-[(Z)-1-chloropent-1-enyl]-1-cyclohexyl-3-ethylidene-5-(1-methylpyrazol-4-yl)pyrrol-2-imine (PubChem CID 177186410) has the molecular formula C21H29ClN4 and a molecular weight of 372.94 g/mol. Its IUPAC name is (E,3Z)-N-[(Z)-1-chloropent-1-enyl]-1-cyclohexyl-3-ethylidene-5-(1-methylpyrazol-4-yl)pyrrol-2-imine.

Molecular Properties

Compound Name(E,3Z)-N-[(Z)-1-chloropent-1-enyl]-1-cyclohexyl-3-ethylidene-5-(1-methylpyrazol-4-yl)pyrrol-2-imine
PubChem CID177186410
Molecular FormulaC21H29ClN4
Molecular Weight372.94 g/mol
Exact Mass372.21
IUPAC Name(E,3Z)-N-[(Z)-1-chloropent-1-enyl]-1-cyclohexyl-3-ethylidene-5-(1-methylpyrazol-4-yl)pyrrol-2-imine
SMILESC/C=C1/C=C(c2cnn(C)c2)N(C2CCCCC2)/C1=N/C(Cl)=C/CCC
InChIInChI=1S/C21H29ClN4/c1-4-6-12-20(22)24-21-16(5-2)13-19(17-14-23-25(3)15-17)26(21)18-10-8-7-9-11-18/h5,12-15,18H,4,6-11H2,1-3H3/b16-5-,20-12+,24-21+
InChIKeyGCKQCNBOBCMBFR-LMFYHMDXSA-N
XLogP5.63
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.94
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,3Z)-N-[(Z)-1-chloropent-1-enyl]-1-cyclohexyl-3-ethylidene-5-(1-methylpyrazol-4-yl)pyrrol-2-imine?
The IUPAC name of (E,3Z)-N-[(Z)-1-chloropent-1-enyl]-1-cyclohexyl-3-ethylidene-5-(1-methylpyrazol-4-yl)pyrrol-2-imine (CID 177186410) is (E,3Z)-N-[(Z)-1-chloropent-1-enyl]-1-cyclohexyl-3-ethylidene-5-(1-methylpyrazol-4-yl)pyrrol-2-imine.
What is the SMILES notation for (E,3Z)-N-[(Z)-1-chloropent-1-enyl]-1-cyclohexyl-3-ethylidene-5-(1-methylpyrazol-4-yl)pyrrol-2-imine?
The canonical SMILES for (E,3Z)-N-[(Z)-1-chloropent-1-enyl]-1-cyclohexyl-3-ethylidene-5-(1-methylpyrazol-4-yl)pyrrol-2-imine is C/C=C1/C=C(c2cnn(C)c2)N(C2CCCCC2)/C1=N/C(Cl)=C/CCC.
What is the InChIKey of (E,3Z)-N-[(Z)-1-chloropent-1-enyl]-1-cyclohexyl-3-ethylidene-5-(1-methylpyrazol-4-yl)pyrrol-2-imine?
The InChIKey is GCKQCNBOBCMBFR-LMFYHMDXSA-N. The full InChI is InChI=1S/C21H29ClN4/c1-4-6-12-20(22)24-21-16(5-2)13-19(17-14-23-25(3)15-17)26(21)18-10-8-7-9-11-18/h5,12-15,18H,4,6-11H2,1-3H3/b16-5-,20-12+,24-21+.
What are the key properties of (E,3Z)-N-[(Z)-1-chloropent-1-enyl]-1-cyclohexyl-3-ethylidene-5-(1-methylpyrazol-4-yl)pyrrol-2-imine?
(E,3Z)-N-[(Z)-1-chloropent-1-enyl]-1-cyclohexyl-3-ethylidene-5-(1-methylpyrazol-4-yl)pyrrol-2-imine has a molecular weight of 372.94 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3Z)-N-[(Z)-1-chloropent-1-enyl]-1-cyclohexyl-3-ethylidene-5-(1-methylpyrazol-4-yl)pyrrol-2-imine is sourced from PubChem (CID 177186410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).