1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one

C19H23F2N5O3 — CID 19558464

IUPAC1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
SMILESCc1nn(CCC(=O)N2CCN(Cc3cccc(F)c3F)CC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H23F2N5O3/c1-13-19(26(28)29)14(2)25(22-13)7-6-17(27)24-10-8-23(9-11-24)12-15-4-3-5-16(20)18(15)21/h3-5H,6-12H2,1-2H3
InChIKeyYKTJXWASZLPFIE-UHFFFAOYSA-N
MW407.42 g/mol
LogP2.42
Rot. Bonds6

About 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one

1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one (PubChem CID 19558464) has the molecular formula C19H23F2N5O3 and a molecular weight of 407.42 g/mol. Its IUPAC name is 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
PubChem CID19558464
Molecular FormulaC19H23F2N5O3
Molecular Weight407.42 g/mol
Exact Mass407.18
IUPAC Name1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
SMILESCc1nn(CCC(=O)N2CCN(Cc3cccc(F)c3F)CC2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H23F2N5O3/c1-13-19(26(28)29)14(2)25(22-13)7-6-17(27)24-10-8-23(9-11-24)12-15-4-3-5-16(20)18(15)21/h3-5H,6-12H2,1-2H3
InChIKeyYKTJXWASZLPFIE-UHFFFAOYSA-N
XLogP2.42
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19558473
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19558477
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19528000
1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 19531543
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
CID 19560297
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 17020847
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19531313
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 40681998
1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 19531329
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19411187
[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325650
3-(4-bromo-3-methylpyrazol-1-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560110

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one (CID 19558464) is 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one is Cc1nn(CCC(=O)N2CCN(Cc3cccc(F)c3F)CC2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is YKTJXWASZLPFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N5O3/c1-13-19(26(28)29)14(2)25(22-13)7-6-17(27)24-10-8-23(9-11-24)12-15-4-3-5-16(20)18(15)21/h3-5H,6-12H2,1-2H3.
What are the key properties of 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one?
1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 407.42 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 19558464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).