(3,4-difluorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone

C21H19F3N4O — CID 91887668

IUPAC(3,4-difluorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)CC1
InChIInChI=1S/C21H19F3N4O/c22-16-5-2-14(3-6-16)19-13-20(26-25-19)27-8-1-9-28(11-10-27)21(29)15-4-7-17(23)18(24)12-15/h2-7,12-13H,1,8-11H2,(H,25,26)
InChIKeyIRTWVHBNMQDELW-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.85
Rot. Bonds3

About (3,4-difluorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone

(3,4-difluorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 91887668) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
PubChem CID91887668
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name(3,4-difluorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)CC1
InChIInChI=1S/C21H19F3N4O/c22-16-5-2-14(3-6-16)19-13-20(26-25-19)27-8-1-9-28(11-10-27)21(29)15-4-7-17(23)18(24)12-15/h2-7,12-13H,1,8-11H2,(H,25,26)
InChIKeyIRTWVHBNMQDELW-UHFFFAOYSA-N
XLogP3.85
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(dimethylamino)phenyl]-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
CID 75527193
(3-fluoro-4-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 91904651
(3-bromophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]methanone
CID 91887727
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 91904675
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-diethoxyphenyl)methanone
CID 91904660
(5-bromofuran-2-yl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
CID 91914489
(3-fluoro-4-methoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperazin-1-yl]methanone
CID 75528106
(3,4-dimethoxyphenyl)-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
CID 91904721
(3,4-difluorophenyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122334310
(3-bromophenyl)-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]methanone
CID 75527324
4-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carbonyl]benzonitrile
CID 75527295
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 91887606

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone (CID 91887668) is (3,4-difluorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone is O=C(c1ccc(F)c(F)c1)N1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)CC1.
What is the InChIKey of (3,4-difluorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is IRTWVHBNMQDELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c22-16-5-2-14(3-6-16)19-13-20(26-25-19)27-8-1-9-28(11-10-27)21(29)15-4-7-17(23)18(24)12-15/h2-7,12-13H,1,8-11H2,(H,25,26).
What are the key properties of (3,4-difluorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone?
(3,4-difluorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 400.40 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 91887668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).