4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonylspiro[1,4-dihydropyrazolo[4,5-c]pyridine-6,1'-cyclopropane]-7-one

C18H16F3N3O3S — CID 46890944

IUPAC4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonylspiro[1,4-dihydropyrazolo[4,5-c]pyridine-6,1'-cyclopropane]-7-one
SMILESO=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C12CC2
InChIInChI=1S/C18H16F3N3O3S/c19-18(20,21)11-3-5-12(6-4-11)28(26,27)24-15(10-1-2-10)13-9-22-23-14(13)16(25)17(24)7-8-17/h3-6,9-10,15H,1-2,7-8H2,(H,22,23)
InChIKeyPIDRLYPJVSIRPN-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.30
Rot. Bonds3

About 4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonylspiro[1,4-dihydropyrazolo[4,5-c]pyridine-6,1'-cyclopropane]-7-one

4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonylspiro[1,4-dihydropyrazolo[4,5-c]pyridine-6,1'-cyclopropane]-7-one (PubChem CID 46890944) has the molecular formula C18H16F3N3O3S and a molecular weight of 411.41 g/mol. Its IUPAC name is 4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonylspiro[1,4-dihydropyrazolo[4,5-c]pyridine-6,1'-cyclopropane]-7-one.

Molecular Properties

Compound Name4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonylspiro[1,4-dihydropyrazolo[4,5-c]pyridine-6,1'-cyclopropane]-7-one
PubChem CID46890944
Molecular FormulaC18H16F3N3O3S
Molecular Weight411.41 g/mol
Exact Mass411.09
IUPAC Name4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonylspiro[1,4-dihydropyrazolo[4,5-c]pyridine-6,1'-cyclopropane]-7-one
SMILESO=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C12CC2
InChIInChI=1S/C18H16F3N3O3S/c19-18(20,21)11-3-5-12(6-4-11)28(26,27)24-15(10-1-2-10)13-9-22-23-14(13)16(25)17(24)7-8-17/h3-6,9-10,15H,1-2,7-8H2,(H,22,23)
InChIKeyPIDRLYPJVSIRPN-UHFFFAOYSA-N
XLogP3.30
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,6R)-5-(4-chlorophenyl)sulfonyl-4,6-diethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-7-one
CID 46891411
(4R,6S)-5-(4-chlorophenylsulfonyl)-4,6-diethyl-5,6-dihydro-1H-pyrazolo[4,3-c]pyridin-7(4H)-one
CID 46891412
6-Tert-butyl-4-cyclopropyl-5-(6-(trifluoromethyl)pyridin-3-ylsulfonyl)-5,6-dihydro-1H-pyrazolo[4,3-C]pyridin-7(4H)-one (structural mix)
CID 46890760
(4R,6S)-4-cyclopropyl-7,7-difluoro-6-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine
CID 46890816
4-Cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonylspiro[1,4-dihydropyrazolo[4,5-c]pyridine-6,1'-cyclopentane]-7-one
CID 46890945
4-cyclopropyl-6-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-7-one
CID 46891458
(4R,6S)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-7-one
CID 46891517
4,6-dicyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-7-one
CID 46891518
(4R,6S)-4-cyclopropyl-6-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-7-one
CID 46891576
(4R,6S)-4,6-dicyclopropyl-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-7-one
CID 46891579
4,6-dimethyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,3-c]pyridin-7-one
CID 16730727
4'-Cyclo propyl-5'-(6-(trifluoro methyl)pyridin-3-YL sulfonyl)-4',5'-dihydrospiro[cyclopropane-1,6'-pyrazolo[4,3-C]pyridin]-7'(1'H)-one (enantiomeric mix)
CID 46236733

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonylspiro[1,4-dihydropyrazolo[4,5-c]pyridine-6,1'-cyclopropane]-7-one?
The IUPAC name of 4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonylspiro[1,4-dihydropyrazolo[4,5-c]pyridine-6,1'-cyclopropane]-7-one (CID 46890944) is 4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonylspiro[1,4-dihydropyrazolo[4,5-c]pyridine-6,1'-cyclopropane]-7-one.
What is the SMILES notation for 4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonylspiro[1,4-dihydropyrazolo[4,5-c]pyridine-6,1'-cyclopropane]-7-one?
The canonical SMILES for 4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonylspiro[1,4-dihydropyrazolo[4,5-c]pyridine-6,1'-cyclopropane]-7-one is O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C12CC2.
What is the InChIKey of 4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonylspiro[1,4-dihydropyrazolo[4,5-c]pyridine-6,1'-cyclopropane]-7-one?
The InChIKey is PIDRLYPJVSIRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3S/c19-18(20,21)11-3-5-12(6-4-11)28(26,27)24-15(10-1-2-10)13-9-22-23-14(13)16(25)17(24)7-8-17/h3-6,9-10,15H,1-2,7-8H2,(H,22,23).
What are the key properties of 4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonylspiro[1,4-dihydropyrazolo[4,5-c]pyridine-6,1'-cyclopropane]-7-one?
4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonylspiro[1,4-dihydropyrazolo[4,5-c]pyridine-6,1'-cyclopropane]-7-one has a molecular weight of 411.41 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonylspiro[1,4-dihydropyrazolo[4,5-c]pyridine-6,1'-cyclopropane]-7-one is sourced from PubChem (CID 46890944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).