5-(cyclohexylmethyl)-1-(3,5-ditert-butylphenyl)-N-ethylpyrazole-3-carboxamide

C27H41N3O — CID 118544916

IUPAC5-(cyclohexylmethyl)-1-(3,5-ditert-butylphenyl)-N-ethylpyrazole-3-carboxamide
SMILESCCNC(=O)c1cc(CC2CCCCC2)n(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1
InChIInChI=1S/C27H41N3O/c1-8-28-25(31)24-18-22(14-19-12-10-9-11-13-19)30(29-24)23-16-20(26(2,3)4)15-21(17-23)27(5,6)7/h15-19H,8-14H2,1-7H3,(H,28,31)
InChIKeyCULSKKRRTQGTQT-UHFFFAOYSA-N
MW423.65 g/mol
LogP6.34
Rot. Bonds5

About 5-(cyclohexylmethyl)-1-(3,5-ditert-butylphenyl)-N-ethylpyrazole-3-carboxamide

5-(cyclohexylmethyl)-1-(3,5-ditert-butylphenyl)-N-ethylpyrazole-3-carboxamide (PubChem CID 118544916) has the molecular formula C27H41N3O and a molecular weight of 423.65 g/mol. Its IUPAC name is 5-(cyclohexylmethyl)-1-(3,5-ditert-butylphenyl)-N-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(cyclohexylmethyl)-1-(3,5-ditert-butylphenyl)-N-ethylpyrazole-3-carboxamide
PubChem CID118544916
Molecular FormulaC27H41N3O
Molecular Weight423.65 g/mol
Exact Mass423.32
IUPAC Name5-(cyclohexylmethyl)-1-(3,5-ditert-butylphenyl)-N-ethylpyrazole-3-carboxamide
SMILESCCNC(=O)c1cc(CC2CCCCC2)n(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1
InChIInChI=1S/C27H41N3O/c1-8-28-25(31)24-18-22(14-19-12-10-9-11-13-19)30(29-24)23-16-20(26(2,3)4)15-21(17-23)27(5,6)7/h15-19H,8-14H2,1-7H3,(H,28,31)
InChIKeyCULSKKRRTQGTQT-UHFFFAOYSA-N
XLogP6.34
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.65
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethyl)-1-(3,5-ditert-butylphenyl)-N-ethylpyrazole-3-carboxamide?
The IUPAC name of 5-(cyclohexylmethyl)-1-(3,5-ditert-butylphenyl)-N-ethylpyrazole-3-carboxamide (CID 118544916) is 5-(cyclohexylmethyl)-1-(3,5-ditert-butylphenyl)-N-ethylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(cyclohexylmethyl)-1-(3,5-ditert-butylphenyl)-N-ethylpyrazole-3-carboxamide?
The canonical SMILES for 5-(cyclohexylmethyl)-1-(3,5-ditert-butylphenyl)-N-ethylpyrazole-3-carboxamide is CCNC(=O)c1cc(CC2CCCCC2)n(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1.
What is the InChIKey of 5-(cyclohexylmethyl)-1-(3,5-ditert-butylphenyl)-N-ethylpyrazole-3-carboxamide?
The InChIKey is CULSKKRRTQGTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O/c1-8-28-25(31)24-18-22(14-19-12-10-9-11-13-19)30(29-24)23-16-20(26(2,3)4)15-21(17-23)27(5,6)7/h15-19H,8-14H2,1-7H3,(H,28,31).
What are the key properties of 5-(cyclohexylmethyl)-1-(3,5-ditert-butylphenyl)-N-ethylpyrazole-3-carboxamide?
5-(cyclohexylmethyl)-1-(3,5-ditert-butylphenyl)-N-ethylpyrazole-3-carboxamide has a molecular weight of 423.65 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethyl)-1-(3,5-ditert-butylphenyl)-N-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 118544916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).