(1R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methylcyclohex-3-ene-1-carboxamide

C14H21N3O — CID 90360903

IUPAC(1R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methylcyclohex-3-ene-1-carboxamide
SMILESCC1=CC[C@H](C(=O)NCc2cn(C)nc2C)CC1
InChIInChI=1S/C14H21N3O/c1-10-4-6-12(7-5-10)14(18)15-8-13-9-17(3)16-11(13)2/h4,9,12H,5-8H2,1-3H3,(H,15,18)/t12-/m0/s1
InChIKeyXQCUTIQJSCQTTG-LBPRGKRZSA-N
MW247.34 g/mol
LogP2.09
Rot. Bonds3

About (1R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methylcyclohex-3-ene-1-carboxamide

(1R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methylcyclohex-3-ene-1-carboxamide (PubChem CID 90360903) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is (1R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methylcyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methylcyclohex-3-ene-1-carboxamide
PubChem CID90360903
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name(1R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methylcyclohex-3-ene-1-carboxamide
SMILESCC1=CC[C@H](C(=O)NCc2cn(C)nc2C)CC1
InChIInChI=1S/C14H21N3O/c1-10-4-6-12(7-5-10)14(18)15-8-13-9-17(3)16-11(13)2/h4,9,12H,5-8H2,1-3H3,(H,15,18)/t12-/m0/s1
InChIKeyXQCUTIQJSCQTTG-LBPRGKRZSA-N
XLogP2.09
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methylcyclohex-3-ene-1-carboxamide?
The IUPAC name of (1R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methylcyclohex-3-ene-1-carboxamide (CID 90360903) is (1R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methylcyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methylcyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methylcyclohex-3-ene-1-carboxamide is CC1=CC[C@H](C(=O)NCc2cn(C)nc2C)CC1.
What is the InChIKey of (1R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methylcyclohex-3-ene-1-carboxamide?
The InChIKey is XQCUTIQJSCQTTG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O/c1-10-4-6-12(7-5-10)14(18)15-8-13-9-17(3)16-11(13)2/h4,9,12H,5-8H2,1-3H3,(H,15,18)/t12-/m0/s1.
What are the key properties of (1R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methylcyclohex-3-ene-1-carboxamide?
(1R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methylcyclohex-3-ene-1-carboxamide has a molecular weight of 247.34 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 90360903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).