1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile

C14H22N4 — CID 64800731

IUPAC1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile
SMILESCCC(CC)n1ccc(CN2CCCC2C#N)n1
InChIInChI=1S/C14H22N4/c1-3-13(4-2)18-9-7-12(16-18)11-17-8-5-6-14(17)10-15/h7,9,13-14H,3-6,8,11H2,1-2H3
InChIKeyCMSCFEMXVNYLIJ-UHFFFAOYSA-N
MW246.36 g/mol
LogP2.73
Rot. Bonds5

About 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile

1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile (PubChem CID 64800731) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile
PubChem CID64800731
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC Name1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile
SMILESCCC(CC)n1ccc(CN2CCCC2C#N)n1
InChIInChI=1S/C14H22N4/c1-3-13(4-2)18-9-7-12(16-18)11-17-8-5-6-14(17)10-15/h7,9,13-14H,3-6,8,11H2,1-2H3
InChIKeyCMSCFEMXVNYLIJ-UHFFFAOYSA-N
XLogP2.73
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile
CID 64800553
1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 64783829
2-(chloromethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane
CID 116638656
N-[[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperidin-2-yl]methyl]ethanamine
CID 64784941
1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane-2-carboxylic acid
CID 64784233
1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperidin-3-amine
CID 64785595
1-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-2-carbonitrile
CID 79267259
1-butan-2-yl-3-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]pyrazole
CID 64783273
(3R,4R)-4-methyl-3-[(2R)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]oxan-4-ol
CID 129346036
(3S,4S)-4-methyl-3-[(2R)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]oxan-4-ol
CID 129346038
1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 64777101
1-[1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperidin-3-yl]ethanamine
CID 64799039

Frequently Asked Questions

What is the IUPAC name of 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile (CID 64800731) is 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile is CCC(CC)n1ccc(CN2CCCC2C#N)n1.
What is the InChIKey of 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile?
The InChIKey is CMSCFEMXVNYLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4/c1-3-13(4-2)18-9-7-12(16-18)11-17-8-5-6-14(17)10-15/h7,9,13-14H,3-6,8,11H2,1-2H3.
What are the key properties of 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile?
1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile has a molecular weight of 246.36 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 64800731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).