4-[5-(4-fluorophenyl)-3-[methyl-[(3S)-pyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile

C21H20FN5 — CID 121283118

IUPAC4-[5-(4-fluorophenyl)-3-[methyl-[(3S)-pyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile
SMILESCN(c1cc(-c2ccc(F)cc2)n(-c2ccc(C#N)cc2)n1)[C@H]1CCNC1
InChIInChI=1S/C21H20FN5/c1-26(19-10-11-24-14-19)21-12-20(16-4-6-17(22)7-5-16)27(25-21)18-8-2-15(13-23)3-9-18/h2-9,12,19,24H,10-11,14H2,1H3/t19-/m0/s1
InChIKeyHLHATZKJQKZMCZ-IBGZPJMESA-N
MW361.42 g/mol
LogP3.35
Rot. Bonds4

About 4-[5-(4-fluorophenyl)-3-[methyl-[(3S)-pyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile

4-[5-(4-fluorophenyl)-3-[methyl-[(3S)-pyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile (PubChem CID 121283118) has the molecular formula C21H20FN5 and a molecular weight of 361.42 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-3-[methyl-[(3S)-pyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-3-[methyl-[(3S)-pyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile
PubChem CID121283118
Molecular FormulaC21H20FN5
Molecular Weight361.42 g/mol
Exact Mass361.17
IUPAC Name4-[5-(4-fluorophenyl)-3-[methyl-[(3S)-pyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile
SMILESCN(c1cc(-c2ccc(F)cc2)n(-c2ccc(C#N)cc2)n1)[C@H]1CCNC1
InChIInChI=1S/C21H20FN5/c1-26(19-10-11-24-14-19)21-12-20(16-4-6-17(22)7-5-16)27(25-21)18-8-2-15(13-23)3-9-18/h2-9,12,19,24H,10-11,14H2,1H3/t19-/m0/s1
InChIKeyHLHATZKJQKZMCZ-IBGZPJMESA-N
XLogP3.35
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-3-[methyl-[(3S)-pyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[5-(4-fluorophenyl)-3-[methyl-[(3S)-pyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile (CID 121283118) is 4-[5-(4-fluorophenyl)-3-[methyl-[(3S)-pyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-3-[methyl-[(3S)-pyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-fluorophenyl)-3-[methyl-[(3S)-pyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile is CN(c1cc(-c2ccc(F)cc2)n(-c2ccc(C#N)cc2)n1)[C@H]1CCNC1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-3-[methyl-[(3S)-pyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile?
The InChIKey is HLHATZKJQKZMCZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20FN5/c1-26(19-10-11-24-14-19)21-12-20(16-4-6-17(22)7-5-16)27(25-21)18-8-2-15(13-23)3-9-18/h2-9,12,19,24H,10-11,14H2,1H3/t19-/m0/s1.
What are the key properties of 4-[5-(4-fluorophenyl)-3-[methyl-[(3S)-pyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile?
4-[5-(4-fluorophenyl)-3-[methyl-[(3S)-pyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile has a molecular weight of 361.42 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-3-[methyl-[(3S)-pyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 121283118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).