(5S,7S)-5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

C14H11ClF2N4 — CID 136786255

IUPAC(5S,7S)-5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2c1N[C@H](c1ccc(Cl)cc1)C[C@H]2C(F)F
InChIInChI=1S/C14H11ClF2N4/c15-10-3-1-8(2-4-10)11-5-12(13(16)17)21-14(20-11)9(6-18)7-19-21/h1-4,7,11-13,20H,5H2/t11-,12-/m0/s1
InChIKeyZQODBIGFZWPWRS-RYUDHWBXSA-N
MW308.72 g/mol
LogP3.77
Rot. Bonds2

About (5S,7S)-5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

(5S,7S)-5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 136786255) has the molecular formula C14H11ClF2N4 and a molecular weight of 308.72 g/mol. Its IUPAC name is (5S,7S)-5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name(5S,7S)-5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID136786255
Molecular FormulaC14H11ClF2N4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Name(5S,7S)-5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2c1N[C@H](c1ccc(Cl)cc1)C[C@H]2C(F)F
InChIInChI=1S/C14H11ClF2N4/c15-10-3-1-8(2-4-10)11-5-12(13(16)17)21-14(20-11)9(6-18)7-19-21/h1-4,7,11-13,20H,5H2/t11-,12-/m0/s1
InChIKeyZQODBIGFZWPWRS-RYUDHWBXSA-N
XLogP3.77
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of (5S,7S)-5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 136786255) is (5S,7S)-5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for (5S,7S)-5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for (5S,7S)-5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#Cc1cnn2c1N[C@H](c1ccc(Cl)cc1)C[C@H]2C(F)F.
What is the InChIKey of (5S,7S)-5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is ZQODBIGFZWPWRS-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H11ClF2N4/c15-10-3-1-8(2-4-10)11-5-12(13(16)17)21-14(20-11)9(6-18)7-19-21/h1-4,7,11-13,20H,5H2/t11-,12-/m0/s1.
What are the key properties of (5S,7S)-5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
(5S,7S)-5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 308.72 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 136786255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).