N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-[(E)-3,3-dimethylbut-1-enyl]-4-methyl-1,2-oxazole-3-carboxamide

C22H32N4O3 — CID 118511123

IUPACN-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-[(E)-3,3-dimethylbut-1-enyl]-4-methyl-1,2-oxazole-3-carboxamide
SMILESCc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1/C=C/C(C)(C)C
InChIInChI=1S/C22H32N4O3/c1-14-17(12-13-22(3,4)5)29-24-18(14)20(27)23-19-15(2)25(6)26(21(19)28)16-10-8-7-9-11-16/h12-13,16H,7-11H2,1-6H3,(H,23,27)/b13-12+
InChIKeyDXVFLJBDMVFCLI-OUKQBFOZSA-N
MW400.52 g/mol
LogP4.61
Rot. Bonds4

About N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-[(E)-3,3-dimethylbut-1-enyl]-4-methyl-1,2-oxazole-3-carboxamide

N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-[(E)-3,3-dimethylbut-1-enyl]-4-methyl-1,2-oxazole-3-carboxamide (PubChem CID 118511123) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-[(E)-3,3-dimethylbut-1-enyl]-4-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-[(E)-3,3-dimethylbut-1-enyl]-4-methyl-1,2-oxazole-3-carboxamide
PubChem CID118511123
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC NameN-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-[(E)-3,3-dimethylbut-1-enyl]-4-methyl-1,2-oxazole-3-carboxamide
SMILESCc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1/C=C/C(C)(C)C
InChIInChI=1S/C22H32N4O3/c1-14-17(12-13-22(3,4)5)29-24-18(14)20(27)23-19-15(2)25(6)26(21(19)28)16-10-8-7-9-11-16/h12-13,16H,7-11H2,1-6H3,(H,23,27)/b13-12+
InChIKeyDXVFLJBDMVFCLI-OUKQBFOZSA-N
XLogP4.61
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-[(E)-3,3-dimethylbut-1-enyl]-4-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-[(E)-3,3-dimethylbut-1-enyl]-4-methyl-1,2-oxazole-3-carboxamide (CID 118511123) is N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-[(E)-3,3-dimethylbut-1-enyl]-4-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-[(E)-3,3-dimethylbut-1-enyl]-4-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-[(E)-3,3-dimethylbut-1-enyl]-4-methyl-1,2-oxazole-3-carboxamide is Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1/C=C/C(C)(C)C.
What is the InChIKey of N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-[(E)-3,3-dimethylbut-1-enyl]-4-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is DXVFLJBDMVFCLI-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-14-17(12-13-22(3,4)5)29-24-18(14)20(27)23-19-15(2)25(6)26(21(19)28)16-10-8-7-9-11-16/h12-13,16H,7-11H2,1-6H3,(H,23,27)/b13-12+.
What are the key properties of N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-[(E)-3,3-dimethylbut-1-enyl]-4-methyl-1,2-oxazole-3-carboxamide?
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-[(E)-3,3-dimethylbut-1-enyl]-4-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-[(E)-3,3-dimethylbut-1-enyl]-4-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 118511123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).