2-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile

C23H21F2N5O — CID 86949117

IUPAC2-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCn1cc(C(=O)N2CCCN(c3ccccc3C#N)CC2)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C23H21F2N5O/c1-28-15-19(22(27-28)18-8-7-17(24)13-20(18)25)23(31)30-10-4-9-29(11-12-30)21-6-3-2-5-16(21)14-26/h2-3,5-8,13,15H,4,9-12H2,1H3
InChIKeyHMRAYJSRNTYBFR-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.59
Rot. Bonds3

About 2-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile

2-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 86949117) has the molecular formula C23H21F2N5O and a molecular weight of 421.45 g/mol. Its IUPAC name is 2-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID86949117
Molecular FormulaC23H21F2N5O
Molecular Weight421.45 g/mol
Exact Mass421.17
IUPAC Name2-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESCn1cc(C(=O)N2CCCN(c3ccccc3C#N)CC2)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C23H21F2N5O/c1-28-15-19(22(27-28)18-8-7-17(24)13-20(18)25)23(31)30-10-4-9-29(11-12-30)21-6-3-2-5-16(21)14-26/h2-3,5-8,13,15H,4,9-12H2,1H3
InChIKeyHMRAYJSRNTYBFR-UHFFFAOYSA-N
XLogP3.59
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 86948321
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone
CID 86949207
[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]methanone
CID 86949275
2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 113080805
2-[4-(6-chloro-1-ethyl-4-oxoquinoline-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 146087872
2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile
CID 63669215
[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 86948363
[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 86948059
2-[4-[3-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzonitrile
CID 133328453
4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133455861
4-(2-cyanophenyl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 3758236
5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133285774

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 2-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile (CID 86949117) is 2-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile is Cn1cc(C(=O)N2CCCN(c3ccccc3C#N)CC2)c(-c2ccc(F)cc2F)n1.
What is the InChIKey of 2-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is HMRAYJSRNTYBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O/c1-28-15-19(22(27-28)18-8-7-17(24)13-20(18)25)23(31)30-10-4-9-29(11-12-30)21-6-3-2-5-16(21)14-26/h2-3,5-8,13,15H,4,9-12H2,1H3.
What are the key properties of 2-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
2-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 421.45 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 86949117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).