(3R)-1-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carbonitrile

C20H21N5 — CID 95896545

IUPAC(3R)-1-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carbonitrile
SMILESCc1nn2c(N3CCC[C@@H](C#N)C3)cc(-c3ccccc3)nc2c1C
InChIInChI=1S/C20H21N5/c1-14-15(2)23-25-19(24-10-6-7-16(12-21)13-24)11-18(22-20(14)25)17-8-4-3-5-9-17/h3-5,8-9,11,16H,6-7,10,13H2,1-2H3/t16-/m0/s1
InChIKeyIRKZYMVSPQWVAJ-INIZCTEOSA-N
MW331.42 g/mol
LogP3.75
Rot. Bonds2

About (3R)-1-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carbonitrile

(3R)-1-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carbonitrile (PubChem CID 95896545) has the molecular formula C20H21N5 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3R)-1-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carbonitrile.

Molecular Properties

Compound Name(3R)-1-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carbonitrile
PubChem CID95896545
Molecular FormulaC20H21N5
Molecular Weight331.42 g/mol
Exact Mass331.18
IUPAC Name(3R)-1-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carbonitrile
SMILESCc1nn2c(N3CCC[C@@H](C#N)C3)cc(-c3ccccc3)nc2c1C
InChIInChI=1S/C20H21N5/c1-14-15(2)23-25-19(24-10-6-7-16(12-21)13-24)11-18(22-20(14)25)17-8-4-3-5-9-17/h3-5,8-9,11,16H,6-7,10,13H2,1-2H3/t16-/m0/s1
InChIKeyIRKZYMVSPQWVAJ-INIZCTEOSA-N
XLogP3.75
TPSA57.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide
CID 95868489
(3R)-1-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carbonitrile
CID 95871825
2-(4-fluorophenyl)-7-(3-methylpiperidin-1-yl)-5-phenylpyrazolo[1,5-a]pyrimidine
CID 3229995
4-(2-methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-yl)morpholine
CID 8741337
(9aS)-2-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 56893403
2-methyl-7-(4-methylpiperazin-4-ium-1-yl)-3,5-diphenylpyrazolo[1,5-a]pyrimidine
CID 7596250
(4R)-1-(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)azepan-4-ol
CID 95897098
ethane;methane;2-methyl-5-(4-methylphenyl)-7-(4-methylpiperazin-1-yl)-3-phenylpyrazolo[1,5-a]pyrimidine
CID 163269415
1-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-3-ol
CID 170782938
1-(2-phenylquinolin-4-yl)piperidine-4-carbonitrile
CID 10686671
1-[6-methyl-2-[1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 123173645
ethyl 1-[2-(4-methylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
CID 3229991

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carbonitrile?
The IUPAC name of (3R)-1-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carbonitrile (CID 95896545) is (3R)-1-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carbonitrile.
What is the SMILES notation for (3R)-1-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carbonitrile?
The canonical SMILES for (3R)-1-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carbonitrile is Cc1nn2c(N3CCC[C@@H](C#N)C3)cc(-c3ccccc3)nc2c1C.
What is the InChIKey of (3R)-1-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carbonitrile?
The InChIKey is IRKZYMVSPQWVAJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N5/c1-14-15(2)23-25-19(24-10-6-7-16(12-21)13-24)11-18(22-20(14)25)17-8-4-3-5-9-17/h3-5,8-9,11,16H,6-7,10,13H2,1-2H3/t16-/m0/s1.
What are the key properties of (3R)-1-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carbonitrile?
(3R)-1-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carbonitrile has a molecular weight of 331.42 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carbonitrile is sourced from PubChem (CID 95896545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).