(4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone

C23H26N4O — CID 46422149

IUPAC(4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCCN(Cc3ccccc3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C23H26N4O/c1-19-22(17-24-27(19)21-11-6-3-7-12-21)23(28)26-14-8-13-25(15-16-26)18-20-9-4-2-5-10-20/h2-7,9-12,17H,8,13-16,18H2,1H3
InChIKeyKZRKZTJNVXXLSC-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.53
Rot. Bonds4

About (4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone

(4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone (PubChem CID 46422149) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is (4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
PubChem CID46422149
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name(4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCCN(Cc3ccccc3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C23H26N4O/c1-19-22(17-24-27(19)21-11-6-3-7-12-21)23(28)26-14-8-13-25(15-16-26)18-20-9-4-2-5-10-20/h2-7,9-12,17H,8,13-16,18H2,1H3
InChIKeyKZRKZTJNVXXLSC-UHFFFAOYSA-N
XLogP3.53
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzyl-1,4-diazepan-1-yl)-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 30767567
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 34405473
(5-methyl-1-phenylpyrazol-4-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 134035746
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 37209594
3-[4-(4-benzylpiperazine-1-carbonyl)-5-methylpyrazol-1-yl]-1H-pyridazin-6-one
CID 24650028
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 55656252
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 90602016
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
(1-benzyl-5-ethylpyrazol-4-yl)-(4-benzylpiperazin-1-yl)methanone
CID 78874147
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone
CID 39694464
[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 134051757
[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 46445625

Frequently Asked Questions

What is the IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone?
The IUPAC name of (4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone (CID 46422149) is (4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone.
What is the SMILES notation for (4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone?
The canonical SMILES for (4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone is Cc1c(C(=O)N2CCCN(Cc3ccccc3)CC2)cnn1-c1ccccc1.
What is the InChIKey of (4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone?
The InChIKey is KZRKZTJNVXXLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c1-19-22(17-24-27(19)21-11-6-3-7-12-21)23(28)26-14-8-13-25(15-16-26)18-20-9-4-2-5-10-20/h2-7,9-12,17H,8,13-16,18H2,1H3.
What are the key properties of (4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone?
(4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone has a molecular weight of 374.49 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone is sourced from PubChem (CID 46422149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).