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

C13H20N4 — CID 64800553

IUPAC1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile
SMILESCCC(C)n1ccc(CN2CCCC2C#N)n1
InChIInChI=1S/C13H20N4/c1-3-11(2)17-8-6-12(15-17)10-16-7-4-5-13(16)9-14/h6,8,11,13H,3-5,7,10H2,1-2H3
InChIKeyDKCPAZQRWJTBME-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.34
Rot. Bonds4

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

1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile (PubChem CID 64800553) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile
PubChem CID64800553
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile
SMILESCCC(C)n1ccc(CN2CCCC2C#N)n1
InChIInChI=1S/C13H20N4/c1-3-11(2)17-8-6-12(15-17)10-16-7-4-5-13(16)9-14/h6,8,11,13H,3-5,7,10H2,1-2H3
InChIKeyDKCPAZQRWJTBME-UHFFFAOYSA-N
XLogP2.34
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile
CID 64800731
1-butan-2-yl-3-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]pyrazole
CID 64783273
N-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine
CID 64784361
N-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]piperidin-2-yl]methyl]cyclopropanamine
CID 64785329
(3S)-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 66291137
1-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-2-carbonitrile
CID 79267259
3-[(3-bromopyrrolidin-1-yl)methyl]-1-butan-2-ylpyrazole
CID 80676536
2-butan-2-yl-1-[(1-butan-2-ylpyrazol-3-yl)methyl]piperazine
CID 64845053
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(2-chloroethyl)piperidine
CID 64778789
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-N-ethylpiperidin-4-amine
CID 64801541
3-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-1-butan-2-ylpyrazole
CID 80691044
2-[(1-butan-2-ylpyrazol-3-yl)methyl]piperidine
CID 64778907

Frequently Asked Questions

What is the IUPAC name of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile (CID 64800553) is 1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile is CCC(C)n1ccc(CN2CCCC2C#N)n1.
What is the InChIKey of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile?
The InChIKey is DKCPAZQRWJTBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4/c1-3-11(2)17-8-6-12(15-17)10-16-7-4-5-13(16)9-14/h6,8,11,13H,3-5,7,10H2,1-2H3.
What are the key properties of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile?
1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile has a molecular weight of 232.33 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 64800553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).