3-[4-[(propan-2-ylamino)methyl]pyrazol-1-yl]benzonitrile

C14H16N4 — CID 61272507

IUPAC3-[4-[(propan-2-ylamino)methyl]pyrazol-1-yl]benzonitrile
SMILESCC(C)NCc1cnn(-c2cccc(C#N)c2)c1
InChIInChI=1S/C14H16N4/c1-11(2)16-8-13-9-17-18(10-13)14-5-3-4-12(6-14)7-15/h3-6,9-11,16H,8H2,1-2H3
InChIKeyNAMHROBNAOWCFK-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.24
Rot. Bonds4

About 3-[4-[(propan-2-ylamino)methyl]pyrazol-1-yl]benzonitrile

3-[4-[(propan-2-ylamino)methyl]pyrazol-1-yl]benzonitrile (PubChem CID 61272507) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-[4-[(propan-2-ylamino)methyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(propan-2-ylamino)methyl]pyrazol-1-yl]benzonitrile
PubChem CID61272507
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name3-[4-[(propan-2-ylamino)methyl]pyrazol-1-yl]benzonitrile
SMILESCC(C)NCc1cnn(-c2cccc(C#N)c2)c1
InChIInChI=1S/C14H16N4/c1-11(2)16-8-13-9-17-18(10-13)14-5-3-4-12(6-14)7-15/h3-6,9-11,16H,8H2,1-2H3
InChIKeyNAMHROBNAOWCFK-UHFFFAOYSA-N
XLogP2.24
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(propan-2-ylamino)methyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 3-[4-[(propan-2-ylamino)methyl]pyrazol-1-yl]benzonitrile (CID 61272507) is 3-[4-[(propan-2-ylamino)methyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 3-[4-[(propan-2-ylamino)methyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 3-[4-[(propan-2-ylamino)methyl]pyrazol-1-yl]benzonitrile is CC(C)NCc1cnn(-c2cccc(C#N)c2)c1.
What is the InChIKey of 3-[4-[(propan-2-ylamino)methyl]pyrazol-1-yl]benzonitrile?
The InChIKey is NAMHROBNAOWCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4/c1-11(2)16-8-13-9-17-18(10-13)14-5-3-4-12(6-14)7-15/h3-6,9-11,16H,8H2,1-2H3.
What are the key properties of 3-[4-[(propan-2-ylamino)methyl]pyrazol-1-yl]benzonitrile?
3-[4-[(propan-2-ylamino)methyl]pyrazol-1-yl]benzonitrile has a molecular weight of 240.31 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(propan-2-ylamino)methyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 61272507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).