(3R)-6-(cyclopropylmethyl)-6-(difluoromethyl)-3-(5-fluoro-3-pyridinyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one

C16H18F3N3O — CID 139545556

IUPAC(3R)-6-(cyclopropylmethyl)-6-(difluoromethyl)-3-(5-fluoro-3-pyridinyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
SMILESO=C1N2[C@@H](c3cncc(F)c3)CCN2CC1(CC1CC1)C(F)F
InChIInChI=1S/C16H18F3N3O/c17-12-5-11(7-20-8-12)13-3-4-21-9-16(14(18)19,6-10-1-2-10)15(23)22(13)21/h5,7-8,10,13-14H,1-4,6,9H2/t13-,16?/m1/s1
InChIKeyGRNQZYHIISAALU-JBZHPUCOSA-N
MW325.33 g/mol
LogP2.78
Rot. Bonds4

About (3R)-6-(cyclopropylmethyl)-6-(difluoromethyl)-3-(5-fluoro-3-pyridinyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one

(3R)-6-(cyclopropylmethyl)-6-(difluoromethyl)-3-(5-fluoro-3-pyridinyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one (PubChem CID 139545556) has the molecular formula C16H18F3N3O and a molecular weight of 325.33 g/mol. Its IUPAC name is (3R)-6-(cyclopropylmethyl)-6-(difluoromethyl)-3-(5-fluoro-3-pyridinyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one.

Molecular Properties

Compound Name(3R)-6-(cyclopropylmethyl)-6-(difluoromethyl)-3-(5-fluoro-3-pyridinyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
PubChem CID139545556
Molecular FormulaC16H18F3N3O
Molecular Weight325.33 g/mol
Exact Mass325.14
IUPAC Name(3R)-6-(cyclopropylmethyl)-6-(difluoromethyl)-3-(5-fluoro-3-pyridinyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
SMILESO=C1N2[C@@H](c3cncc(F)c3)CCN2CC1(CC1CC1)C(F)F
InChIInChI=1S/C16H18F3N3O/c17-12-5-11(7-20-8-12)13-3-4-21-9-16(14(18)19,6-10-1-2-10)15(23)22(13)21/h5,7-8,10,13-14H,1-4,6,9H2/t13-,16?/m1/s1
InChIKeyGRNQZYHIISAALU-JBZHPUCOSA-N
XLogP2.78
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,6R)-6-(cyclopropylmethyl)-6-(difluoromethyl)-3-(5-fluoro-3-pyridinyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545555
(3S)-6-ethyl-3-(5-fluoro-3-pyridinyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545499
(3S,6R)-6-ethyl-3-(5-fluoro-3-pyridinyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545635
(3S)-3-(5-fluoro-3-pyridinyl)-6-methyl-6-(2,2,2-trifluoroethyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 134600443
6-(difluoromethyl)-3-(5-fluoro-3-pyridinyl)-6-methyl-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-5-one
CID 135383114
(5S,8S)-2-(difluoromethyl)-2-ethyl-5-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 134600524
3-[6-(cyclopropylmethyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile
CID 134589322
2-[(3R)-3-(5-fluoro-3-pyridinyl)-6-methyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-6-yl]acetonitrile
CID 142476136
(3R,6S)-3-(3,5-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545620
(3R,6R)-6-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545638
3-[(3S)-6-(difluoromethyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile
CID 134600763
(3S,6R,8R)-6-(difluoromethyl)-6-ethyl-3-(5-fluoro-3-pyridinyl)-1,2,3,5,7,8-hexahydropyrrolizine
CID 139545600

Frequently Asked Questions

What is the IUPAC name of (3R)-6-(cyclopropylmethyl)-6-(difluoromethyl)-3-(5-fluoro-3-pyridinyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The IUPAC name of (3R)-6-(cyclopropylmethyl)-6-(difluoromethyl)-3-(5-fluoro-3-pyridinyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one (CID 139545556) is (3R)-6-(cyclopropylmethyl)-6-(difluoromethyl)-3-(5-fluoro-3-pyridinyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one.
What is the SMILES notation for (3R)-6-(cyclopropylmethyl)-6-(difluoromethyl)-3-(5-fluoro-3-pyridinyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The canonical SMILES for (3R)-6-(cyclopropylmethyl)-6-(difluoromethyl)-3-(5-fluoro-3-pyridinyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one is O=C1N2[C@@H](c3cncc(F)c3)CCN2CC1(CC1CC1)C(F)F.
What is the InChIKey of (3R)-6-(cyclopropylmethyl)-6-(difluoromethyl)-3-(5-fluoro-3-pyridinyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
The InChIKey is GRNQZYHIISAALU-JBZHPUCOSA-N. The full InChI is InChI=1S/C16H18F3N3O/c17-12-5-11(7-20-8-12)13-3-4-21-9-16(14(18)19,6-10-1-2-10)15(23)22(13)21/h5,7-8,10,13-14H,1-4,6,9H2/t13-,16?/m1/s1.
What are the key properties of (3R)-6-(cyclopropylmethyl)-6-(difluoromethyl)-3-(5-fluoro-3-pyridinyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one?
(3R)-6-(cyclopropylmethyl)-6-(difluoromethyl)-3-(5-fluoro-3-pyridinyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one has a molecular weight of 325.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-(cyclopropylmethyl)-6-(difluoromethyl)-3-(5-fluoro-3-pyridinyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one is sourced from PubChem (CID 139545556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).