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

C14H21N3 — CID 82871115

IUPAC4,4-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile
SMILESCn1ccc(CC2(C#N)CCC(C)(C)CC2)n1
InChIInChI=1S/C14H21N3/c1-13(2)5-7-14(11-15,8-6-13)10-12-4-9-17(3)16-12/h4,9H,5-8,10H2,1-3H3
InChIKeyVPNFIXVLVIANPD-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.07
Rot. Bonds2

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

4,4-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile (PubChem CID 82871115) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 4,4-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4,4-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile
PubChem CID82871115
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name4,4-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile
SMILESCn1ccc(CC2(C#N)CCC(C)(C)CC2)n1
InChIInChI=1S/C14H21N3/c1-13(2)5-7-14(11-15,8-6-13)10-12-4-9-17(3)16-12/h4,9H,5-8,10H2,1-3H3
InChIKeyVPNFIXVLVIANPD-UHFFFAOYSA-N
XLogP3.07
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile
CID 82870674
1-[(1-methylpyrazol-3-yl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
CID 82871368
1-[(1-methylpyrazol-3-yl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 82871247
3-[(1-methylpyrazol-3-yl)methyl]oxolane-3-carbonitrile
CID 82870785
1-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile
CID 65377213
1-[(1-methylpyrazol-3-yl)methyl]cyclobutan-1-ol
CID 82870094
2,2-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]cyclopentan-1-amine
CID 82869007
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
1-[(1-methylpyrazol-3-yl)methyl]cyclooctane-1-carboxylic acid
CID 82872075
3-[[1-(bromomethyl)cyclopentyl]methyl]-1-methylpyrazole
CID 82872091
[1-[(1-methylpyrazol-3-yl)methyl]cyclobutyl]methanamine
CID 82871669

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4,4-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile (CID 82871115) is 4,4-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4,4-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4,4-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile is Cn1ccc(CC2(C#N)CCC(C)(C)CC2)n1.
What is the InChIKey of 4,4-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile?
The InChIKey is VPNFIXVLVIANPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-13(2)5-7-14(11-15,8-6-13)10-12-4-9-17(3)16-12/h4,9H,5-8,10H2,1-3H3.
What are the key properties of 4,4-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile?
4,4-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile has a molecular weight of 231.34 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 82871115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).