(4-phenyl-1,4-diazepan-1-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone

C22H24N4O — CID 70775196

IUPAC(4-phenyl-1,4-diazepan-1-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1cccc(Cn2cccn2)c1)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C22H24N4O/c27-22(20-8-4-7-19(17-20)18-26-14-5-11-23-26)25-13-6-12-24(15-16-25)21-9-2-1-3-10-21/h1-5,7-11,14,17H,6,12-13,15-16,18H2
InChIKeyLHQQVDNUDSMEME-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.28
Rot. Bonds4

About (4-phenyl-1,4-diazepan-1-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone

(4-phenyl-1,4-diazepan-1-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone (PubChem CID 70775196) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is (4-phenyl-1,4-diazepan-1-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-phenyl-1,4-diazepan-1-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone
PubChem CID70775196
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name(4-phenyl-1,4-diazepan-1-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1cccc(Cn2cccn2)c1)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C22H24N4O/c27-22(20-8-4-7-19(17-20)18-26-14-5-11-23-26)25-13-6-12-24(15-16-25)21-9-2-1-3-10-21/h1-5,7-11,14,17H,6,12-13,15-16,18H2
InChIKeyLHQQVDNUDSMEME-UHFFFAOYSA-N
XLogP3.28
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(pyrazol-1-ylmethyl)phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 70744403
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 19291224
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35762825
[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 95147815
2-[(3S)-1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]benzoic acid
CID 95724669
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35763249
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35763250
(3-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1355446
[3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone
CID 60527766
1-[[3-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one
CID 9255772
(4-benzylpiperazin-1-yl)-(3-pyrrol-1-ylphenyl)methanone
CID 17462290
(5S)-3-methyl-9-[3-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95723493

Frequently Asked Questions

What is the IUPAC name of (4-phenyl-1,4-diazepan-1-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of (4-phenyl-1,4-diazepan-1-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone (CID 70775196) is (4-phenyl-1,4-diazepan-1-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for (4-phenyl-1,4-diazepan-1-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for (4-phenyl-1,4-diazepan-1-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone is O=C(c1cccc(Cn2cccn2)c1)N1CCCN(c2ccccc2)CC1.
What is the InChIKey of (4-phenyl-1,4-diazepan-1-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone?
The InChIKey is LHQQVDNUDSMEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c27-22(20-8-4-7-19(17-20)18-26-14-5-11-23-26)25-13-6-12-24(15-16-25)21-9-2-1-3-10-21/h1-5,7-11,14,17H,6,12-13,15-16,18H2.
What are the key properties of (4-phenyl-1,4-diazepan-1-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone?
(4-phenyl-1,4-diazepan-1-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone has a molecular weight of 360.46 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenyl-1,4-diazepan-1-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 70775196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).