4-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-3-fluorobenzonitrile

C22H18F3N5O — CID 86948321

IUPAC4-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-3-fluorobenzonitrile
SMILESCn1cc(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C22H18F3N5O/c1-28-13-17(21(27-28)16-4-3-15(23)11-18(16)24)22(31)30-8-6-29(7-9-30)20-5-2-14(12-26)10-19(20)25/h2-5,10-11,13H,6-9H2,1H3
InChIKeySDMUPOWUOGMPGP-UHFFFAOYSA-N
MW425.41 g/mol
LogP3.34
Rot. Bonds3

About 4-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-3-fluorobenzonitrile

4-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-3-fluorobenzonitrile (PubChem CID 86948321) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 g/mol. Its IUPAC name is 4-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-3-fluorobenzonitrile
PubChem CID86948321
Molecular FormulaC22H18F3N5O
Molecular Weight425.41 g/mol
Exact Mass425.15
IUPAC Name4-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-3-fluorobenzonitrile
SMILESCn1cc(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C22H18F3N5O/c1-28-13-17(21(27-28)16-4-3-15(23)11-18(16)24)22(31)30-8-6-29(7-9-30)20-5-2-14(12-26)10-19(20)25/h2-5,10-11,13H,6-9H2,1H3
InChIKeySDMUPOWUOGMPGP-UHFFFAOYSA-N
XLogP3.34
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 86949117
3-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 822324
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone
CID 86949207
3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 59793707
[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]methanone
CID 86949275
4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile
CID 6486813
ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814
[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 86948059
3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-pyrrolidin-1-ylbenzenesulfonamide
CID 11465586
3-fluoro-4-[4-(4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzonitrile
CID 166180736
[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone
CID 86949308
N-[1-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]piperidin-4-yl]-5-methylthiophene-2-carboxamide
CID 86948304

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-3-fluorobenzonitrile (CID 86948321) is 4-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-3-fluorobenzonitrile is Cn1cc(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c(-c2ccc(F)cc2F)n1.
What is the InChIKey of 4-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-3-fluorobenzonitrile?
The InChIKey is SDMUPOWUOGMPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O/c1-28-13-17(21(27-28)16-4-3-15(23)11-18(16)24)22(31)30-8-6-29(7-9-30)20-5-2-14(12-26)10-19(20)25/h2-5,10-11,13H,6-9H2,1H3.
What are the key properties of 4-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-3-fluorobenzonitrile?
4-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-3-fluorobenzonitrile has a molecular weight of 425.41 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 86948321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).