(6E,7E)-6-[(Z)-but-2-enylidene]-7-ethylidene-1-methyl-5,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine

C13H18N4 — CID 143188678

IUPAC(6E,7E)-6-[(Z)-but-2-enylidene]-7-ethylidene-1-methyl-5,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine
SMILESC/C=C\C=C1\NCc2cnn(C)c2N\C1=C\C
InChIInChI=1S/C13H18N4/c1-4-6-7-12-11(5-2)16-13-10(8-14-12)9-15-17(13)3/h4-7,9,14,16H,8H2,1-3H3/b6-4-,11-5+,12-7+
InChIKeyGWFBMHKDOJWPBZ-IWRXBEMVSA-N
MW230.31 g/mol
LogP2.30
Rot. Bonds1

About (6E,7E)-6-[(Z)-but-2-enylidene]-7-ethylidene-1-methyl-5,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine

(6E,7E)-6-[(Z)-but-2-enylidene]-7-ethylidene-1-methyl-5,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine (PubChem CID 143188678) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is (6E,7E)-6-[(Z)-but-2-enylidene]-7-ethylidene-1-methyl-5,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine.

Molecular Properties

Compound Name(6E,7E)-6-[(Z)-but-2-enylidene]-7-ethylidene-1-methyl-5,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine
PubChem CID143188678
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name(6E,7E)-6-[(Z)-but-2-enylidene]-7-ethylidene-1-methyl-5,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine
SMILESC/C=C\C=C1\NCc2cnn(C)c2N\C1=C\C
InChIInChI=1S/C13H18N4/c1-4-6-7-12-11(5-2)16-13-10(8-14-12)9-15-17(13)3/h4-7,9,14,16H,8H2,1-3H3/b6-4-,11-5+,12-7+
InChIKeyGWFBMHKDOJWPBZ-IWRXBEMVSA-N
XLogP2.30
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6E,7E)-6-[(Z)-but-2-enylidene]-7-ethylidene-1-methyl-5,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine?
The IUPAC name of (6E,7E)-6-[(Z)-but-2-enylidene]-7-ethylidene-1-methyl-5,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine (CID 143188678) is (6E,7E)-6-[(Z)-but-2-enylidene]-7-ethylidene-1-methyl-5,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine.
What is the SMILES notation for (6E,7E)-6-[(Z)-but-2-enylidene]-7-ethylidene-1-methyl-5,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine?
The canonical SMILES for (6E,7E)-6-[(Z)-but-2-enylidene]-7-ethylidene-1-methyl-5,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine is C/C=C\C=C1\NCc2cnn(C)c2N\C1=C\C.
What is the InChIKey of (6E,7E)-6-[(Z)-but-2-enylidene]-7-ethylidene-1-methyl-5,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine?
The InChIKey is GWFBMHKDOJWPBZ-IWRXBEMVSA-N. The full InChI is InChI=1S/C13H18N4/c1-4-6-7-12-11(5-2)16-13-10(8-14-12)9-15-17(13)3/h4-7,9,14,16H,8H2,1-3H3/b6-4-,11-5+,12-7+.
What are the key properties of (6E,7E)-6-[(Z)-but-2-enylidene]-7-ethylidene-1-methyl-5,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine?
(6E,7E)-6-[(Z)-but-2-enylidene]-7-ethylidene-1-methyl-5,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine has a molecular weight of 230.31 g/mol, XLogP of 2.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,7E)-6-[(Z)-but-2-enylidene]-7-ethylidene-1-methyl-5,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine is sourced from PubChem (CID 143188678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).