4-[4-[(cyclopropylamino)methyl]-1-methylpyrazol-3-yl]benzonitrile

C15H16N4 — CID 79485147

IUPAC4-[4-[(cyclopropylamino)methyl]-1-methylpyrazol-3-yl]benzonitrile
SMILESCn1cc(CNC2CC2)c(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C15H16N4/c1-19-10-13(9-17-14-6-7-14)15(18-19)12-4-2-11(8-16)3-5-12/h2-5,10,14,17H,6-7,9H2,1H3
InChIKeyLCBFYQYXKGKJBD-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.21
Rot. Bonds4

About 4-[4-[(cyclopropylamino)methyl]-1-methylpyrazol-3-yl]benzonitrile

4-[4-[(cyclopropylamino)methyl]-1-methylpyrazol-3-yl]benzonitrile (PubChem CID 79485147) has the molecular formula C15H16N4 and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-[4-[(cyclopropylamino)methyl]-1-methylpyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(cyclopropylamino)methyl]-1-methylpyrazol-3-yl]benzonitrile
PubChem CID79485147
Molecular FormulaC15H16N4
Molecular Weight252.32 g/mol
Exact Mass252.14
IUPAC Name4-[4-[(cyclopropylamino)methyl]-1-methylpyrazol-3-yl]benzonitrile
SMILESCn1cc(CNC2CC2)c(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C15H16N4/c1-19-10-13(9-17-14-6-7-14)15(18-19)12-4-2-11(8-16)3-5-12/h2-5,10,14,17H,6-7,9H2,1H3
InChIKeyLCBFYQYXKGKJBD-UHFFFAOYSA-N
XLogP2.21
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-methyl-4-[[[(3R)-thiolan-3-yl]amino]methyl]pyrazol-3-yl]benzonitrile
CID 129432487
4-[1-methyl-4-[[[3-(methylsulfonylmethyl)cyclobutyl]amino]methyl]pyrazol-3-yl]benzonitrile
CID 166290230
4-[4-(chloromethyl)-1-methylpyrazol-3-yl]benzonitrile
CID 75480452
N-[[3-(3,5-dimethylphenyl)-1-methylpyrazol-4-yl]methyl]cyclopropanamine
CID 79484471
N-[[1-methyl-3-(2-methylphenyl)pyrazol-4-yl]methyl]cyclopropanamine
CID 79485385
N-[[3-(2-bromophenyl)-1-methylpyrazol-4-yl]methyl]cyclopropanamine
CID 79485221
N-[[3-(4-cyanophenyl)-1-methylpyrazol-4-yl]methyl]-3,3-dimethyl-4-phenylpyrrolidine-1-carboxamide
CID 154838020
2-[[[3-(4-cyanophenyl)-1-methylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122127805
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]cyclopropanamine
CID 43754680
N-[[3-(5-bromofuran-2-yl)-1-methylpyrazol-4-yl]methyl]cyclopropanamine
CID 104654150
4-[4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]benzonitrile
CID 154807275
N-[[1-methyl-3-(3-methylthiophen-2-yl)pyrazol-4-yl]methyl]cyclopropanamine
CID 79485222

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(cyclopropylamino)methyl]-1-methylpyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[4-[(cyclopropylamino)methyl]-1-methylpyrazol-3-yl]benzonitrile (CID 79485147) is 4-[4-[(cyclopropylamino)methyl]-1-methylpyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(cyclopropylamino)methyl]-1-methylpyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[4-[(cyclopropylamino)methyl]-1-methylpyrazol-3-yl]benzonitrile is Cn1cc(CNC2CC2)c(-c2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[4-[(cyclopropylamino)methyl]-1-methylpyrazol-3-yl]benzonitrile?
The InChIKey is LCBFYQYXKGKJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4/c1-19-10-13(9-17-14-6-7-14)15(18-19)12-4-2-11(8-16)3-5-12/h2-5,10,14,17H,6-7,9H2,1H3.
What are the key properties of 4-[4-[(cyclopropylamino)methyl]-1-methylpyrazol-3-yl]benzonitrile?
4-[4-[(cyclopropylamino)methyl]-1-methylpyrazol-3-yl]benzonitrile has a molecular weight of 252.32 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(cyclopropylamino)methyl]-1-methylpyrazol-3-yl]benzonitrile is sourced from PubChem (CID 79485147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).