4-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine-2-carbonitrile

C15H17N7 — CID 136588982

IUPAC4-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine-2-carbonitrile
SMILESCc1nc([C@@H]2CN(c3ccnc(C#N)n3)C[C@H]2C2CC2)n[nH]1
InChIInChI=1S/C15H17N7/c1-9-18-15(21-20-9)12-8-22(7-11(12)10-2-3-10)14-4-5-17-13(6-16)19-14/h4-5,10-12H,2-3,7-8H2,1H3,(H,18,20,21)/t11-,12+/m0/s1
InChIKeyOWLOHTWSCGQONN-NWDGAFQWSA-N
MW295.35 g/mol
LogP1.40
Rot. Bonds3

About 4-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine-2-carbonitrile

4-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine-2-carbonitrile (PubChem CID 136588982) has the molecular formula C15H17N7 and a molecular weight of 295.35 g/mol. Its IUPAC name is 4-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine-2-carbonitrile
PubChem CID136588982
Molecular FormulaC15H17N7
Molecular Weight295.35 g/mol
Exact Mass295.15
IUPAC Name4-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine-2-carbonitrile
SMILESCc1nc([C@@H]2CN(c3ccnc(C#N)n3)C[C@H]2C2CC2)n[nH]1
InChIInChI=1S/C15H17N7/c1-9-18-15(21-20-9)12-8-22(7-11(12)10-2-3-10)14-4-5-17-13(6-16)19-14/h4-5,10-12H,2-3,7-8H2,1H3,(H,18,20,21)/t11-,12+/m0/s1
InChIKeyOWLOHTWSCGQONN-NWDGAFQWSA-N
XLogP1.40
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(azetidin-1-yl)pyrimidine-2-carbonitrile
CID 126984085
4-piperidin-1-ylpyrimidine-2-carbonitrile
CID 130587546
1-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylpiperidine
CID 136584775
4-(3,6-dihydro-2H-pyridin-1-yl)pyrimidine-2-carbonitrile
CID 130587758
tert-butyl (3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate
CID 138055324
(3S,4S)-N-butyl-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 138028932
[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone
CID 146106121
6-[(3R,4R)-3-cyclopropyl-4-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 167908758
4-[(3R,4R)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 167760821
4-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)pyrimidine-2-carbonitrile
CID 59569258
(1R,5S)-3-(2-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-amine
CID 129232027
(3S,4S)-1-(4-cyanophenyl)sulfonyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide
CID 91911173

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine-2-carbonitrile (CID 136588982) is 4-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine-2-carbonitrile is Cc1nc([C@@H]2CN(c3ccnc(C#N)n3)C[C@H]2C2CC2)n[nH]1.
What is the InChIKey of 4-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The InChIKey is OWLOHTWSCGQONN-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H17N7/c1-9-18-15(21-20-9)12-8-22(7-11(12)10-2-3-10)14-4-5-17-13(6-16)19-14/h4-5,10-12H,2-3,7-8H2,1H3,(H,18,20,21)/t11-,12+/m0/s1.
What are the key properties of 4-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine-2-carbonitrile?
4-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 295.35 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 136588982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).