(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one

C18H22N4O — CID 78817934

IUPAC(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESCN1CCCN(C(=O)/C=C/c2cnn(-c3ccccc3)c2)CC1
InChIInChI=1S/C18H22N4O/c1-20-10-5-11-21(13-12-20)18(23)9-8-16-14-19-22(15-16)17-6-3-2-4-7-17/h2-4,6-9,14-15H,5,10-13H2,1H3/b9-8+
InChIKeyPCWQWHMCAMHFNV-CMDGGOBGSA-N
MW310.40 g/mol
LogP2.05
Rot. Bonds3

About (E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one

(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 78817934) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is (E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
PubChem CID78817934
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
SMILESCN1CCCN(C(=O)/C=C/c2cnn(-c3ccccc3)c2)CC1
InChIInChI=1S/C18H22N4O/c1-20-10-5-11-21(13-12-20)18(23)9-8-16-14-19-22(15-16)17-6-3-2-4-7-17/h2-4,6-9,14-15H,5,10-13H2,1H3/b9-8+
InChIKeyPCWQWHMCAMHFNV-CMDGGOBGSA-N
XLogP2.05
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.05
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

(E)-3-(1-phenylpyrazol-4-yl)-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 46628138
2-oxo-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 51279119
(E)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9089225
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 24654413
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 26832002
(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 8969536
(E)-3-(1-phenylpyrazol-4-yl)-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]prop-2-en-1-one
CID 46479951
1-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 126779795
(E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 94135480
(E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164822
(E)-3-(4-tert-butylphenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164887
3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 169482421

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one (CID 78817934) is (E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one is CN1CCCN(C(=O)/C=C/c2cnn(-c3ccccc3)c2)CC1.
What is the InChIKey of (E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is PCWQWHMCAMHFNV-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H22N4O/c1-20-10-5-11-21(13-12-20)18(23)9-8-16-14-19-22(15-16)17-6-3-2-4-7-17/h2-4,6-9,14-15H,5,10-13H2,1H3/b9-8+.
What are the key properties of (E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 310.40 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 78817934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).