3-[6-(cyclopropylmethyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile

C18H20FN3O — CID 134589322

IUPAC3-[6-(cyclopropylmethyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile
SMILESCC1(CC2CC2)CN2CCC(c3cc(F)cc(C#N)c3)N2C1=O
InChIInChI=1S/C18H20FN3O/c1-18(9-12-2-3-12)11-21-5-4-16(22(21)17(18)23)14-6-13(10-20)7-15(19)8-14/h6-8,12,16H,2-5,9,11H2,1H3
InChIKeyWTNNPYMQEPRDKR-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.01
Rot. Bonds3

About 3-[6-(cyclopropylmethyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile

3-[6-(cyclopropylmethyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile (PubChem CID 134589322) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[6-(cyclopropylmethyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[6-(cyclopropylmethyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile
PubChem CID134589322
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC Name3-[6-(cyclopropylmethyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile
SMILESCC1(CC2CC2)CN2CCC(c3cc(F)cc(C#N)c3)N2C1=O
InChIInChI=1S/C18H20FN3O/c1-18(9-12-2-3-12)11-21-5-4-16(22(21)17(18)23)14-6-13(10-20)7-15(19)8-14/h6-8,12,16H,2-5,9,11H2,1H3
InChIKeyWTNNPYMQEPRDKR-UHFFFAOYSA-N
XLogP3.01
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3R)-6-ethyl-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile
CID 139545532
3-[(3S)-6-(difluoromethyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile
CID 134600763
(3R,6S)-3-(3,5-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545620
2-[(3S)-3-(3-fluorophenyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]acetonitrile
CID 139545623
(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
(3R,6R)-6-(2,2-difluoroethyl)-3-(3-fluorophenyl)-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545638
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)-6-(cyclopropylmethyl)-6-(difluoromethyl)-3-(5-fluoro-3-pyridinyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545556
(3S,6S)-3-(3,4-difluorophenyl)-6-ethyl-6-methyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545625
5-[(3R)-6-(difluoromethyl)-6-methyl-5-oxo-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-3-yl]pyridine-3-carbonitrile
CID 142476186
(3S)-3-(3-fluorophenyl)-6,6-dimethyl-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-5-one
CID 139545504
3-[(8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile
CID 134600732

Frequently Asked Questions

What is the IUPAC name of 3-[6-(cyclopropylmethyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[6-(cyclopropylmethyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile (CID 134589322) is 3-[6-(cyclopropylmethyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[6-(cyclopropylmethyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[6-(cyclopropylmethyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile is CC1(CC2CC2)CN2CCC(c3cc(F)cc(C#N)c3)N2C1=O.
What is the InChIKey of 3-[6-(cyclopropylmethyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile?
The InChIKey is WTNNPYMQEPRDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O/c1-18(9-12-2-3-12)11-21-5-4-16(22(21)17(18)23)14-6-13(10-20)7-15(19)8-14/h6-8,12,16H,2-5,9,11H2,1H3.
What are the key properties of 3-[6-(cyclopropylmethyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile?
3-[6-(cyclopropylmethyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile has a molecular weight of 313.38 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(cyclopropylmethyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 134589322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).