acetylene;3-[2-methyl-4-[(7E)-1-methyl-7-[(Z)-pent-2-enylidene]-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]phenyl]propanal

C25H30N4O2 — CID 143188902

IUPACacetylene;3-[2-methyl-4-[(7E)-1-methyl-7-[(Z)-pent-2-enylidene]-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]phenyl]propanal
SMILESC#C.CC/C=C\C=C1/CN(C(=O)c2ccc(CCC=O)c(C)c2)Cc2cnn(C)c2N1
InChIInChI=1S/C23H28N4O2.C2H2/c1-4-5-6-9-21-16-27(15-20-14-24-26(3)22(20)25-21)23(29)19-11-10-18(8-7-12-28)17(2)13-19;1-2/h5-6,9-14,25H,4,7-8,15-16H2,1-3H3;1-2H/b6-5-,21-9+;
InChIKeyMIJQKCYUYQREHJ-WCVWJAQWSA-N
MW418.54 g/mol
LogP4.03
Rot. Bonds6

About acetylene;3-[2-methyl-4-[(7E)-1-methyl-7-[(Z)-pent-2-enylidene]-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]phenyl]propanal

acetylene;3-[2-methyl-4-[(7E)-1-methyl-7-[(Z)-pent-2-enylidene]-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]phenyl]propanal (PubChem CID 143188902) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is acetylene;3-[2-methyl-4-[(7E)-1-methyl-7-[(Z)-pent-2-enylidene]-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]phenyl]propanal.

Molecular Properties

Compound Nameacetylene;3-[2-methyl-4-[(7E)-1-methyl-7-[(Z)-pent-2-enylidene]-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]phenyl]propanal
PubChem CID143188902
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Nameacetylene;3-[2-methyl-4-[(7E)-1-methyl-7-[(Z)-pent-2-enylidene]-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]phenyl]propanal
SMILESC#C.CC/C=C\C=C1/CN(C(=O)c2ccc(CCC=O)c(C)c2)Cc2cnn(C)c2N1
InChIInChI=1S/C23H28N4O2.C2H2/c1-4-5-6-9-21-16-27(15-20-14-24-26(3)22(20)25-21)23(29)19-11-10-18(8-7-12-28)17(2)13-19;1-2/h5-6,9-14,25H,4,7-8,15-16H2,1-3H3;1-2H/b6-5-,21-9+;
InChIKeyMIJQKCYUYQREHJ-WCVWJAQWSA-N
XLogP4.03
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetylene;3-[2-methyl-4-[(7E)-1-methyl-7-[(Z)-pent-2-enylidene]-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]phenyl]propanal with MolForge

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Related Compounds

tert-butyl 3-[2-methyl-4-[(7E)-1-methyl-7-[(Z)-pent-2-enylidene]-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]phenyl]propanoate;ethane;molecular hydrogen
CID 143188770
1-(4-acetylpiperazin-1-yl)-3-[4-[(7E)-7-ethylidene-1-methyl-6-methylidene-4,8-dihydropyrazolo[5,4-e][1,4]diazepine-5-carbonyl]-2-methylphenyl]propan-1-one;(E)-2-chlorobut-2-ene;ethane
CID 143189008
CID 172735905
CID 172735905
1-[4-(cyclohexylamino)piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one
CID 135736060
1-[4-(benzylamino)piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one
CID 135736052
1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propan-1-one
CID 135735998
4-methylbenzenesulfonic acid;1-[3-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]propanoyl]piperidine-4-carbaldehyde;pyridine
CID 173174212
4-(2-aminoethyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide
CID 135532918
CID 156588583
CID 156588583
4-(1,8-dimethyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)-2-methylbenzonitrile
CID 135736040
1-[2-(4-ethyl-3-methylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]ethanone
CID 167033019
(4-ethylphenyl)-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)methanone
CID 137293802

Frequently Asked Questions

What is the IUPAC name of acetylene;3-[2-methyl-4-[(7E)-1-methyl-7-[(Z)-pent-2-enylidene]-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]phenyl]propanal?
The IUPAC name of acetylene;3-[2-methyl-4-[(7E)-1-methyl-7-[(Z)-pent-2-enylidene]-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]phenyl]propanal (CID 143188902) is acetylene;3-[2-methyl-4-[(7E)-1-methyl-7-[(Z)-pent-2-enylidene]-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]phenyl]propanal.
What is the SMILES notation for acetylene;3-[2-methyl-4-[(7E)-1-methyl-7-[(Z)-pent-2-enylidene]-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]phenyl]propanal?
The canonical SMILES for acetylene;3-[2-methyl-4-[(7E)-1-methyl-7-[(Z)-pent-2-enylidene]-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]phenyl]propanal is C#C.CC/C=C\C=C1/CN(C(=O)c2ccc(CCC=O)c(C)c2)Cc2cnn(C)c2N1.
What is the InChIKey of acetylene;3-[2-methyl-4-[(7E)-1-methyl-7-[(Z)-pent-2-enylidene]-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]phenyl]propanal?
The InChIKey is MIJQKCYUYQREHJ-WCVWJAQWSA-N. The full InChI is InChI=1S/C23H28N4O2.C2H2/c1-4-5-6-9-21-16-27(15-20-14-24-26(3)22(20)25-21)23(29)19-11-10-18(8-7-12-28)17(2)13-19;1-2/h5-6,9-14,25H,4,7-8,15-16H2,1-3H3;1-2H/b6-5-,21-9+;.
What are the key properties of acetylene;3-[2-methyl-4-[(7E)-1-methyl-7-[(Z)-pent-2-enylidene]-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]phenyl]propanal?
acetylene;3-[2-methyl-4-[(7E)-1-methyl-7-[(Z)-pent-2-enylidene]-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]phenyl]propanal has a molecular weight of 418.54 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-[2-methyl-4-[(7E)-1-methyl-7-[(Z)-pent-2-enylidene]-6,8-dihydro-4H-pyrazolo[5,4-e][1,4]diazepine-5-carbonyl]phenyl]propanal is sourced from PubChem (CID 143188902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).