1,4-diazepan-1-yl-(1-phenylpyrazol-4-yl)methanone

C15H18N4O — CID 28742263

IUPAC1,4-diazepan-1-yl-(1-phenylpyrazol-4-yl)methanone
SMILESO=C(c1cnn(-c2ccccc2)c1)N1CCCNCC1
InChIInChI=1S/C15H18N4O/c20-15(18-9-4-7-16-8-10-18)13-11-17-19(12-13)14-5-2-1-3-6-14/h1-3,5-6,11-12,16H,4,7-10H2
InChIKeySRBCQWDZJQQQOV-UHFFFAOYSA-N
MW270.34 g/mol
LogP1.31
Rot. Bonds2

About 1,4-diazepan-1-yl-(1-phenylpyrazol-4-yl)methanone

1,4-diazepan-1-yl-(1-phenylpyrazol-4-yl)methanone (PubChem CID 28742263) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(1-phenylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(1-phenylpyrazol-4-yl)methanone
PubChem CID28742263
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name1,4-diazepan-1-yl-(1-phenylpyrazol-4-yl)methanone
SMILESO=C(c1cnn(-c2ccccc2)c1)N1CCCNCC1
InChIInChI=1S/C15H18N4O/c20-15(18-9-4-7-16-8-10-18)13-11-17-19(12-13)14-5-2-1-3-6-14/h1-3,5-6,11-12,16H,4,7-10H2
InChIKeySRBCQWDZJQQQOV-UHFFFAOYSA-N
XLogP1.31
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-bromophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119417965
azepan-1-yl-(1-phenylpyrazol-4-yl)methanone
CID 60667576
[(3R)-3-methylpiperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 81426790
(4-aminopiperidin-1-yl)-(1-phenylpyrazol-4-yl)methanone
CID 28742248
(4-benzhydrylpiperazin-1-yl)-(1-phenylpyrazol-4-yl)methanone
CID 9041268
1,4-diazepan-1-yl-(2-phenyltriazol-4-yl)methanone
CID 28774472
2-(1-phenylpyrazol-4-yl)-1-piperazin-1-ylethanone
CID 119400257
(1-phenylpyrazol-4-yl)-piperidin-3-ylmethanone
CID 43140089
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 66260903
(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-(1-phenylpyrazol-4-yl)methanone
CID 38168481
(1-phenylpyrazol-4-yl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 126466165
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 17428329

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(1-phenylpyrazol-4-yl)methanone?
The IUPAC name of 1,4-diazepan-1-yl-(1-phenylpyrazol-4-yl)methanone (CID 28742263) is 1,4-diazepan-1-yl-(1-phenylpyrazol-4-yl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-(1-phenylpyrazol-4-yl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl-(1-phenylpyrazol-4-yl)methanone is O=C(c1cnn(-c2ccccc2)c1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-(1-phenylpyrazol-4-yl)methanone?
The InChIKey is SRBCQWDZJQQQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c20-15(18-9-4-7-16-8-10-18)13-11-17-19(12-13)14-5-2-1-3-6-14/h1-3,5-6,11-12,16H,4,7-10H2.
What are the key properties of 1,4-diazepan-1-yl-(1-phenylpyrazol-4-yl)methanone?
1,4-diazepan-1-yl-(1-phenylpyrazol-4-yl)methanone has a molecular weight of 270.34 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(1-phenylpyrazol-4-yl)methanone is sourced from PubChem (CID 28742263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).