4-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile

C17H23N5 — CID 95714599

IUPAC4-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile
SMILESCCn1cc(CN2CC[C@H](n3nc(C)cc3C)C2)cc1C#N
InChIInChI=1S/C17H23N5/c1-4-21-11-15(8-17(21)9-18)10-20-6-5-16(12-20)22-14(3)7-13(2)19-22/h7-8,11,16H,4-6,10,12H2,1-3H3/t16-/m0/s1
InChIKeyVESHIEAUYWLIDG-INIZCTEOSA-N
MW297.41 g/mol
LogP2.64
Rot. Bonds4

About 4-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile

4-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile (PubChem CID 95714599) has the molecular formula C17H23N5 and a molecular weight of 297.41 g/mol. Its IUPAC name is 4-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile
PubChem CID95714599
Molecular FormulaC17H23N5
Molecular Weight297.41 g/mol
Exact Mass297.20
IUPAC Name4-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile
SMILESCCn1cc(CN2CC[C@H](n3nc(C)cc3C)C2)cc1C#N
InChIInChI=1S/C17H23N5/c1-4-21-11-15(8-17(21)9-18)10-20-6-5-16(12-20)22-14(3)7-13(2)19-22/h7-8,11,16H,4-6,10,12H2,1-3H3/t16-/m0/s1
InChIKeyVESHIEAUYWLIDG-INIZCTEOSA-N
XLogP2.64
TPSA49.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile
CID 56891678
3,5-dimethyl-1-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]pyrazole
CID 50978885
1-[1-[(4-imidazol-1-ylphenyl)methyl]pyrrolidin-3-yl]-3,5-dimethylpyrazole
CID 56905482
1-ethyl-4-[[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
CID 131931905
4-[[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 56884033
1-ethyl-4-[[(3S)-3-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
CID 95710524
1-ethyl-4-[[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
CID 56899728
3,5-dimethyl-1-[(3R)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]pyrazole
CID 95725333
N-[[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]piperidin-4-yl]methyl]acetamide
CID 70741175
1-ethyl-4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]pyrrole-2-carbonitrile
CID 95870944
2-(1-ethylpyrrolidin-3-yl)pyrazole-3-carbonitrile
CID 105444431
3-[5-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole
CID 95129613

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile (CID 95714599) is 4-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile is CCn1cc(CN2CC[C@H](n3nc(C)cc3C)C2)cc1C#N.
What is the InChIKey of 4-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile?
The InChIKey is VESHIEAUYWLIDG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23N5/c1-4-21-11-15(8-17(21)9-18)10-20-6-5-16(12-20)22-14(3)7-13(2)19-22/h7-8,11,16H,4-6,10,12H2,1-3H3/t16-/m0/s1.
What are the key properties of 4-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile?
4-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile has a molecular weight of 297.41 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile is sourced from PubChem (CID 95714599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).