S-(3-fluorophenyl)thiohydroxylamine;5-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C17H16F2N6S — CID 145315376

IUPACS-(3-fluorophenyl)thiohydroxylamine;5-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2ccc(N3CCC(F)C3)nc12.NSc1cccc(F)c1
InChIInChI=1S/C11H10FN5.C6H6FNS/c12-9-1-3-16(7-9)10-2-4-17-11(15-10)8(5-13)6-14-17;7-5-2-1-3-6(4-5)9-8/h2,4,6,9H,1,3,7H2;1-4H,8H2
InChIKeyAUOKOPNRQDPLQI-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.94
Rot. Bonds2

About S-(3-fluorophenyl)thiohydroxylamine;5-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

S-(3-fluorophenyl)thiohydroxylamine;5-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 145315376) has the molecular formula C17H16F2N6S and a molecular weight of 374.42 g/mol. Its IUPAC name is S-(3-fluorophenyl)thiohydroxylamine;5-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound NameS-(3-fluorophenyl)thiohydroxylamine;5-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID145315376
Molecular FormulaC17H16F2N6S
Molecular Weight374.42 g/mol
Exact Mass374.11
IUPAC NameS-(3-fluorophenyl)thiohydroxylamine;5-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2ccc(N3CCC(F)C3)nc12.NSc1cccc(F)c1
InChIInChI=1S/C11H10FN5.C6H6FNS/c12-9-1-3-16(7-9)10-2-4-17-11(15-10)8(5-13)6-14-17;7-5-2-1-3-6(4-5)9-8/h2,4,6,9H,1,3,7H2;1-4H,8H2
InChIKeyAUOKOPNRQDPLQI-UHFFFAOYSA-N
XLogP2.94
TPSA83.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(2R,4S)-4-fluoro-2-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 129148028
5-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine
CID 171700855
5-[(2R)-4,4-difluoro-2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 129137813
5-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-amine
CID 67329531
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-ethynylpyrazolo[1,5-a]pyrimidine
CID 121395277
3-methyl-5-(3-methylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine
CID 123303911
[5-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 56943983
2-amino-5-(3-fluoropyrrolidin-1-yl)-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;1,4-difluorobenzene
CID 142335517
3-cyclopropyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine
CID 134386222
2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-(4-methylpiperazin-1-yl)-3H-indole-5-carbonitrile
CID 163825377
5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-fluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 58630289
2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol
CID 156778152

Frequently Asked Questions

What is the IUPAC name of S-(3-fluorophenyl)thiohydroxylamine;5-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of S-(3-fluorophenyl)thiohydroxylamine;5-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 145315376) is S-(3-fluorophenyl)thiohydroxylamine;5-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for S-(3-fluorophenyl)thiohydroxylamine;5-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for S-(3-fluorophenyl)thiohydroxylamine;5-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#Cc1cnn2ccc(N3CCC(F)C3)nc12.NSc1cccc(F)c1.
What is the InChIKey of S-(3-fluorophenyl)thiohydroxylamine;5-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is AUOKOPNRQDPLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN5.C6H6FNS/c12-9-1-3-16(7-9)10-2-4-17-11(15-10)8(5-13)6-14-17;7-5-2-1-3-6(4-5)9-8/h2,4,6,9H,1,3,7H2;1-4H,8H2.
What are the key properties of S-(3-fluorophenyl)thiohydroxylamine;5-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
S-(3-fluorophenyl)thiohydroxylamine;5-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 374.42 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-fluorophenyl)thiohydroxylamine;5-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 145315376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).