4-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile

C13H19N3 — CID 82870674

IUPAC4-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(Cc2ccn(C)n2)CC1
InChIInChI=1S/C13H19N3/c1-11-3-6-13(10-14,7-4-11)9-12-5-8-16(2)15-12/h5,8,11H,3-4,6-7,9H2,1-2H3
InChIKeyMVRYTXOIQHEHTA-UHFFFAOYSA-N
MW217.32 g/mol
LogP2.68
Rot. Bonds2

About 4-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile

4-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile (PubChem CID 82870674) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 4-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile
PubChem CID82870674
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name4-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(Cc2ccn(C)n2)CC1
InChIInChI=1S/C13H19N3/c1-11-3-6-13(10-14,7-4-11)9-12-5-8-16(2)15-12/h5,8,11H,3-4,6-7,9H2,1-2H3
InChIKeyMVRYTXOIQHEHTA-UHFFFAOYSA-N
XLogP2.68
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1-methylpyrazol-3-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
CID 82871368
4,4-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile
CID 82871115
1-[(1-methylpyrazol-3-yl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 82871247
4-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexan-1-ol
CID 82869191
4-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 82870688
3-[(1-methylpyrazol-3-yl)methyl]oxolane-3-carbonitrile
CID 82870785
[3-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclopentyl]methanamine
CID 82871482
1-[(1-cyclopentylpyrazol-3-yl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 65378092
3-methyl-1-[(1-methylpyrazol-4-yl)methyl]cyclopentane-1-carbonitrile
CID 65401861
1-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile
CID 65377213
4-methyl-1-[(1-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-naphthalen-1-ol
CID 82870214
1-[(1-methylpyrazol-3-yl)methyl]cyclobutan-1-ol
CID 82870094

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile (CID 82870674) is 4-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile is CC1CCC(C#N)(Cc2ccn(C)n2)CC1.
What is the InChIKey of 4-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile?
The InChIKey is MVRYTXOIQHEHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-11-3-6-13(10-14,7-4-11)9-12-5-8-16(2)15-12/h5,8,11H,3-4,6-7,9H2,1-2H3.
What are the key properties of 4-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile?
4-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile has a molecular weight of 217.32 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 82870674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).