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

C16H18F2N4O — CID 91780523

IUPAC[1-(difluoromethyl)pyrazol-3-yl]-(4-phenyl-1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccn(C(F)F)n1)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C16H18F2N4O/c17-16(18)22-10-7-14(19-22)15(23)21-9-4-8-20(11-12-21)13-5-2-1-3-6-13/h1-3,5-7,10,16H,4,8-9,11-12H2
InChIKeyRHCXDJXIZARKPA-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.63
Rot. Bonds3

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

[1-(difluoromethyl)pyrazol-3-yl]-(4-phenyl-1,4-diazepan-1-yl)methanone (PubChem CID 91780523) has the molecular formula C16H18F2N4O and a molecular weight of 320.34 g/mol. Its IUPAC name is [1-(difluoromethyl)pyrazol-3-yl]-(4-phenyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[1-(difluoromethyl)pyrazol-3-yl]-(4-phenyl-1,4-diazepan-1-yl)methanone
PubChem CID91780523
Molecular FormulaC16H18F2N4O
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name[1-(difluoromethyl)pyrazol-3-yl]-(4-phenyl-1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccn(C(F)F)n1)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C16H18F2N4O/c17-16(18)22-10-7-14(19-22)15(23)21-9-4-8-20(11-12-21)13-5-2-1-3-6-13/h1-3,5-7,10,16H,4,8-9,11-12H2
InChIKeyRHCXDJXIZARKPA-UHFFFAOYSA-N
XLogP2.63
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(difluoromethyl)pyrazol-3-yl]-(4-phenyl-1,4-diazepan-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-cyclohexyl-1,4-diazepan-1-yl)-[1-(difluoromethyl)pyrazol-3-yl]methanone
CID 118769096
[1-[1-(difluoromethyl)pyrazole-3-carbonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 70713232
[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone
CID 70776141
ethyl 4-[1-(difluoromethyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 4866590
(4-phenylpiperazin-1-yl)-(1-propylpyrazol-3-yl)methanone
CID 35325179
[4-[1-(difluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 70716411
(1-propan-2-ylpyrazol-3-yl)-(4-pyridazin-3-yl-1,4-diazepan-1-yl)methanone
CID 86945380
(4-phenylpiperazin-1-yl)-(6-pyrrolidin-1-yl-2-pyridinyl)methanone
CID 84573598
[1-(2-methoxyethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 124622210
[1-(difluoromethyl)pyrazol-3-yl]-[(3R)-3-(1,3-thiazol-2-ylmethyl)piperidin-1-yl]methanone
CID 95844761
[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109080358
2-[1-(4-phenyl-1,4-diazepan-1-yl)ethylidene]propanedinitrile
CID 87798940

Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)pyrazol-3-yl]-(4-phenyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [1-(difluoromethyl)pyrazol-3-yl]-(4-phenyl-1,4-diazepan-1-yl)methanone (CID 91780523) is [1-(difluoromethyl)pyrazol-3-yl]-(4-phenyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [1-(difluoromethyl)pyrazol-3-yl]-(4-phenyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [1-(difluoromethyl)pyrazol-3-yl]-(4-phenyl-1,4-diazepan-1-yl)methanone is O=C(c1ccn(C(F)F)n1)N1CCCN(c2ccccc2)CC1.
What is the InChIKey of [1-(difluoromethyl)pyrazol-3-yl]-(4-phenyl-1,4-diazepan-1-yl)methanone?
The InChIKey is RHCXDJXIZARKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O/c17-16(18)22-10-7-14(19-22)15(23)21-9-4-8-20(11-12-21)13-5-2-1-3-6-13/h1-3,5-7,10,16H,4,8-9,11-12H2.
What are the key properties of [1-(difluoromethyl)pyrazol-3-yl]-(4-phenyl-1,4-diazepan-1-yl)methanone?
[1-(difluoromethyl)pyrazol-3-yl]-(4-phenyl-1,4-diazepan-1-yl)methanone has a molecular weight of 320.34 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)pyrazol-3-yl]-(4-phenyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 91780523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).