1-[2-[4-[(benzylamino)methyl]-3-methylpyrazol-1-yl]ethyl]piperidine-4-carbonitrile

C20H27N5 — CID 50966937

IUPAC1-[2-[4-[(benzylamino)methyl]-3-methylpyrazol-1-yl]ethyl]piperidine-4-carbonitrile
SMILESCc1nn(CCN2CCC(C#N)CC2)cc1CNCc1ccccc1
InChIInChI=1S/C20H27N5/c1-17-20(15-22-14-19-5-3-2-4-6-19)16-25(23-17)12-11-24-9-7-18(13-21)8-10-24/h2-6,16,18,22H,7-12,14-15H2,1H3
InChIKeyMNKLFONXJYWOOB-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.72
Rot. Bonds7

About 1-[2-[4-[(benzylamino)methyl]-3-methylpyrazol-1-yl]ethyl]piperidine-4-carbonitrile

1-[2-[4-[(benzylamino)methyl]-3-methylpyrazol-1-yl]ethyl]piperidine-4-carbonitrile (PubChem CID 50966937) has the molecular formula C20H27N5 and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-[2-[4-[(benzylamino)methyl]-3-methylpyrazol-1-yl]ethyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[4-[(benzylamino)methyl]-3-methylpyrazol-1-yl]ethyl]piperidine-4-carbonitrile
PubChem CID50966937
Molecular FormulaC20H27N5
Molecular Weight337.47 g/mol
Exact Mass337.23
IUPAC Name1-[2-[4-[(benzylamino)methyl]-3-methylpyrazol-1-yl]ethyl]piperidine-4-carbonitrile
SMILESCc1nn(CCN2CCC(C#N)CC2)cc1CNCc1ccccc1
InChIInChI=1S/C20H27N5/c1-17-20(15-22-14-19-5-3-2-4-6-19)16-25(23-17)12-11-24-9-7-18(13-21)8-10-24/h2-6,16,18,22H,7-12,14-15H2,1H3
InChIKeyMNKLFONXJYWOOB-UHFFFAOYSA-N
XLogP2.72
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Fezolamine
CID 54567
1-{4-[3-(4-Fluorophenyl)-1-Methyl-1h-Pyrazol-4-Yl]pyridin-2-Yl}-N-Methylmethanamine
CID 71710904
1-Benzyl-4-(3-methyl-4-phenyl-pyrazol-1-yl)-piperidine
CID 21219157
(1-methyl-1H-pyrazol-5-yl)(phenyl)methanamine
CID 43817898
1-((3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl)-4-phenylpiperazine
CID 44412182
1-ethyl-3-methyl-4-[(3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)methyl]-1H-pyrazole
CID 2986538
1-Benzyl-4-(5-methyl-4-phenyl-pyrazol-1-yl)-piperidine
CID 9949442
3-[4-(5-Methyl-4-phenyl-pyrazol-1-yl)-piperidin-1-ylmethyl]-benzonitrile
CID 10360923
1-Benzyl-4-(5-phenyl-pyrazol-1-yl)-piperidine
CID 21219154
3-[4-(3-Methyl-4-phenyl-pyrazol-1-yl)-piperidin-1-ylmethyl]-benzonitrile
CID 21219176
N-[2-(3-phenylpyrazol-1-yl)propyl]piperidine-1-carboxamide
CID 118514522
N-[1-(3-phenylpyrazol-1-yl)propan-2-yl]piperidine-1-carboxamide
CID 118514528

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(benzylamino)methyl]-3-methylpyrazol-1-yl]ethyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[2-[4-[(benzylamino)methyl]-3-methylpyrazol-1-yl]ethyl]piperidine-4-carbonitrile (CID 50966937) is 1-[2-[4-[(benzylamino)methyl]-3-methylpyrazol-1-yl]ethyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[2-[4-[(benzylamino)methyl]-3-methylpyrazol-1-yl]ethyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[2-[4-[(benzylamino)methyl]-3-methylpyrazol-1-yl]ethyl]piperidine-4-carbonitrile is Cc1nn(CCN2CCC(C#N)CC2)cc1CNCc1ccccc1.
What is the InChIKey of 1-[2-[4-[(benzylamino)methyl]-3-methylpyrazol-1-yl]ethyl]piperidine-4-carbonitrile?
The InChIKey is MNKLFONXJYWOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5/c1-17-20(15-22-14-19-5-3-2-4-6-19)16-25(23-17)12-11-24-9-7-18(13-21)8-10-24/h2-6,16,18,22H,7-12,14-15H2,1H3.
What are the key properties of 1-[2-[4-[(benzylamino)methyl]-3-methylpyrazol-1-yl]ethyl]piperidine-4-carbonitrile?
1-[2-[4-[(benzylamino)methyl]-3-methylpyrazol-1-yl]ethyl]piperidine-4-carbonitrile has a molecular weight of 337.47 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(benzylamino)methyl]-3-methylpyrazol-1-yl]ethyl]piperidine-4-carbonitrile is sourced from PubChem (CID 50966937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).