4-tert-butyl-4-propan-2-yl-N-(1H-pyrazol-4-ylmethyl)cyclohexane-1-carboxamide

C18H31N3O — CID 130277185

IUPAC4-tert-butyl-4-propan-2-yl-N-(1H-pyrazol-4-ylmethyl)cyclohexane-1-carboxamide
SMILESCC(C)C1(C(C)(C)C)CCC(C(=O)NCc2cn[nH]c2)CC1
InChIInChI=1S/C18H31N3O/c1-13(2)18(17(3,4)5)8-6-15(7-9-18)16(22)19-10-14-11-20-21-12-14/h11-13,15H,6-10H2,1-5H3,(H,19,22)(H,20,21)
InChIKeyCCYUVMSEJMEZPB-UHFFFAOYSA-N
MW305.47 g/mol
LogP3.90
Rot. Bonds4

About 4-tert-butyl-4-propan-2-yl-N-(1H-pyrazol-4-ylmethyl)cyclohexane-1-carboxamide

4-tert-butyl-4-propan-2-yl-N-(1H-pyrazol-4-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 130277185) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is 4-tert-butyl-4-propan-2-yl-N-(1H-pyrazol-4-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-4-propan-2-yl-N-(1H-pyrazol-4-ylmethyl)cyclohexane-1-carboxamide
PubChem CID130277185
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name4-tert-butyl-4-propan-2-yl-N-(1H-pyrazol-4-ylmethyl)cyclohexane-1-carboxamide
SMILESCC(C)C1(C(C)(C)C)CCC(C(=O)NCc2cn[nH]c2)CC1
InChIInChI=1S/C18H31N3O/c1-13(2)18(17(3,4)5)8-6-15(7-9-18)16(22)19-10-14-11-20-21-12-14/h11-13,15H,6-10H2,1-5H3,(H,19,22)(H,20,21)
InChIKeyCCYUVMSEJMEZPB-UHFFFAOYSA-N
XLogP3.90
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-4-propan-2-yl-N-(1H-pyrazol-4-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-tert-butyl-4-propan-2-yl-N-(1H-pyrazol-4-ylmethyl)cyclohexane-1-carboxamide (CID 130277185) is 4-tert-butyl-4-propan-2-yl-N-(1H-pyrazol-4-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-tert-butyl-4-propan-2-yl-N-(1H-pyrazol-4-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-tert-butyl-4-propan-2-yl-N-(1H-pyrazol-4-ylmethyl)cyclohexane-1-carboxamide is CC(C)C1(C(C)(C)C)CCC(C(=O)NCc2cn[nH]c2)CC1.
What is the InChIKey of 4-tert-butyl-4-propan-2-yl-N-(1H-pyrazol-4-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is CCYUVMSEJMEZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O/c1-13(2)18(17(3,4)5)8-6-15(7-9-18)16(22)19-10-14-11-20-21-12-14/h11-13,15H,6-10H2,1-5H3,(H,19,22)(H,20,21).
What are the key properties of 4-tert-butyl-4-propan-2-yl-N-(1H-pyrazol-4-ylmethyl)cyclohexane-1-carboxamide?
4-tert-butyl-4-propan-2-yl-N-(1H-pyrazol-4-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 305.47 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-4-propan-2-yl-N-(1H-pyrazol-4-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 130277185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).