(E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one

C23H31ClN4O — CID 55461453

IUPAC(E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCCCn1nc(C)c(/C=C/C(=O)N2CCCN(Cc3ccccc3)CC2)c1Cl
InChIInChI=1S/C23H31ClN4O/c1-3-4-15-28-23(24)21(19(2)25-28)11-12-22(29)27-14-8-13-26(16-17-27)18-20-9-6-5-7-10-20/h5-7,9-12H,3-4,8,13-18H2,1-2H3/b12-11+
InChIKeyZMYSYVLTPNWOOE-VAWYXSNFSA-N
MW414.98 g/mol
LogP4.39
Rot. Bonds7

About (E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one

(E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 55461453) has the molecular formula C23H31ClN4O and a molecular weight of 414.98 g/mol. Its IUPAC name is (E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID55461453
Molecular FormulaC23H31ClN4O
Molecular Weight414.98 g/mol
Exact Mass414.22
IUPAC Name(E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCCCn1nc(C)c(/C=C/C(=O)N2CCCN(Cc3ccccc3)CC2)c1Cl
InChIInChI=1S/C23H31ClN4O/c1-3-4-15-28-23(24)21(19(2)25-28)11-12-22(29)27-14-8-13-26(16-17-27)18-20-9-6-5-7-10-20/h5-7,9-12H,3-4,8,13-18H2,1-2H3/b12-11+
InChIKeyZMYSYVLTPNWOOE-VAWYXSNFSA-N
XLogP4.39
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 78769458
(E)-N-(1-benzylpiperidin-4-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
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(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 9082737
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
CID 55591618
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-[4-(2-methoxyacetyl)piperazin-1-yl]prop-2-en-1-one
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(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-morpholin-4-ylprop-2-en-1-one
CID 26274167
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-en-1-one
CID 99179125
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 26083393
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 26831963
4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72687400
(E)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 55478583

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one (CID 55461453) is (E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one is CCCCn1nc(C)c(/C=C/C(=O)N2CCCN(Cc3ccccc3)CC2)c1Cl.
What is the InChIKey of (E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is ZMYSYVLTPNWOOE-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H31ClN4O/c1-3-4-15-28-23(24)21(19(2)25-28)11-12-22(29)27-14-8-13-26(16-17-27)18-20-9-6-5-7-10-20/h5-7,9-12H,3-4,8,13-18H2,1-2H3/b12-11+.
What are the key properties of (E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 414.98 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 55461453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).