2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]quinoline-6-carbonitrile

C21H23N5O — CID 154870316

IUPAC2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]quinoline-6-carbonitrile
SMILESCC(C)n1cc([C@@H]2CN(c3ccc4cc(C#N)ccc4n3)C[C@H]2CO)cn1
InChIInChI=1S/C21H23N5O/c1-14(2)26-11-17(9-23-26)19-12-25(10-18(19)13-27)21-6-4-16-7-15(8-22)3-5-20(16)24-21/h3-7,9,11,14,18-19,27H,10,12-13H2,1-2H3/t18-,19-/m0/s1
InChIKeyAPTRSHNAFZNDSM-OALUTQOASA-N
MW361.45 g/mol
LogP3.10
Rot. Bonds4

About 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]quinoline-6-carbonitrile

2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]quinoline-6-carbonitrile (PubChem CID 154870316) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]quinoline-6-carbonitrile.

Molecular Properties

Compound Name2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]quinoline-6-carbonitrile
PubChem CID154870316
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]quinoline-6-carbonitrile
SMILESCC(C)n1cc([C@@H]2CN(c3ccc4cc(C#N)ccc4n3)C[C@H]2CO)cn1
InChIInChI=1S/C21H23N5O/c1-14(2)26-11-17(9-23-26)19-12-25(10-18(19)13-27)21-6-4-16-7-15(8-22)3-5-20(16)24-21/h3-7,9,11,14,18-19,27H,10,12-13H2,1-2H3/t18-,19-/m0/s1
InChIKeyAPTRSHNAFZNDSM-OALUTQOASA-N
XLogP3.10
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]quinoline-6-carbonitrile?
The IUPAC name of 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]quinoline-6-carbonitrile (CID 154870316) is 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]quinoline-6-carbonitrile.
What is the SMILES notation for 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]quinoline-6-carbonitrile?
The canonical SMILES for 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]quinoline-6-carbonitrile is CC(C)n1cc([C@@H]2CN(c3ccc4cc(C#N)ccc4n3)C[C@H]2CO)cn1.
What is the InChIKey of 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]quinoline-6-carbonitrile?
The InChIKey is APTRSHNAFZNDSM-OALUTQOASA-N. The full InChI is InChI=1S/C21H23N5O/c1-14(2)26-11-17(9-23-26)19-12-25(10-18(19)13-27)21-6-4-16-7-15(8-22)3-5-20(16)24-21/h3-7,9,11,14,18-19,27H,10,12-13H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]quinoline-6-carbonitrile?
2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]quinoline-6-carbonitrile has a molecular weight of 361.45 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]quinoline-6-carbonitrile is sourced from PubChem (CID 154870316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).