6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyridazine-3-carbonitrile

C20H18F2N6O — CID 134522007

IUPAC6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyridazine-3-carbonitrile
SMILESN#Cc1ccc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)nn1
InChIInChI=1S/C20H18F2N6O/c21-15-9-14(10-16(22)11-15)18-3-6-24-28(18)20(29)13-4-7-27(8-5-13)19-2-1-17(12-23)25-26-19/h1-2,6,9-11,13,18H,3-5,7-8H2/t18-/m0/s1
InChIKeyLRSFJHOMTHDOLZ-SFHVURJKSA-N
MW396.40 g/mol
LogP2.80
Rot. Bonds3

About 6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyridazine-3-carbonitrile

6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyridazine-3-carbonitrile (PubChem CID 134522007) has the molecular formula C20H18F2N6O and a molecular weight of 396.40 g/mol. Its IUPAC name is 6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyridazine-3-carbonitrile
PubChem CID134522007
Molecular FormulaC20H18F2N6O
Molecular Weight396.40 g/mol
Exact Mass396.15
IUPAC Name6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyridazine-3-carbonitrile
SMILESN#Cc1ccc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)nn1
InChIInChI=1S/C20H18F2N6O/c21-15-9-14(10-16(22)11-15)18-3-6-24-28(18)20(29)13-4-7-27(8-5-13)19-2-1-17(12-23)25-26-19/h1-2,6,9-11,13,18H,3-5,7-8H2/t18-/m0/s1
InChIKeyLRSFJHOMTHDOLZ-SFHVURJKSA-N
XLogP2.80
TPSA85.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 134521628
N-[6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]acetamide
CID 134521391
6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile
CID 155273143
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-(6-isocyanopyrimidin-4-yl)piperidin-4-yl]methanone
CID 177260559
6-[4-[3-(3-cyanophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 146237528
ethane;methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate
CID 142352275
2-[4-[(3S)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]acetaldehyde
CID 134497576
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-spiro[2.5]octan-7-ylmethanone
CID 167545486
3-[4-[(3S)-3-phenyl-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrazine-2-carbonitrile
CID 134522012
6-[(7R)-7-[(3R)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile
CID 155277257
[3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]methanone
CID 146237518
[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S,4S)-2-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone
CID 153366951

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyridazine-3-carbonitrile?
The IUPAC name of 6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyridazine-3-carbonitrile (CID 134522007) is 6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyridazine-3-carbonitrile is N#Cc1ccc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)nn1.
What is the InChIKey of 6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyridazine-3-carbonitrile?
The InChIKey is LRSFJHOMTHDOLZ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18F2N6O/c21-15-9-14(10-16(22)11-15)18-3-6-24-28(18)20(29)13-4-7-27(8-5-13)19-2-1-17(12-23)25-26-19/h1-2,6,9-11,13,18H,3-5,7-8H2/t18-/m0/s1.
What are the key properties of 6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyridazine-3-carbonitrile?
6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyridazine-3-carbonitrile has a molecular weight of 396.40 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyridazine-3-carbonitrile is sourced from PubChem (CID 134522007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).