N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-(4,4-dimethylcyclohexyl)-4-methyl-1,2-oxazole-3-carboxamide

C24H36N4O3 — CID 118511102

IUPACN-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-(4,4-dimethylcyclohexyl)-4-methyl-1,2-oxazole-3-carboxamide
SMILESCc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1CCC(C)(C)CC1
InChIInChI=1S/C24H36N4O3/c1-15-19(26-31-21(15)17-11-13-24(3,4)14-12-17)22(29)25-20-16(2)27(5)28(23(20)30)18-9-7-6-8-10-18/h17-18H,6-14H2,1-5H3,(H,25,29)
InChIKeyWWTVDHFKCAFPMC-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.23
Rot. Bonds4

About N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-(4,4-dimethylcyclohexyl)-4-methyl-1,2-oxazole-3-carboxamide

N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-(4,4-dimethylcyclohexyl)-4-methyl-1,2-oxazole-3-carboxamide (PubChem CID 118511102) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-(4,4-dimethylcyclohexyl)-4-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-(4,4-dimethylcyclohexyl)-4-methyl-1,2-oxazole-3-carboxamide
PubChem CID118511102
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC NameN-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-(4,4-dimethylcyclohexyl)-4-methyl-1,2-oxazole-3-carboxamide
SMILESCc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1CCC(C)(C)CC1
InChIInChI=1S/C24H36N4O3/c1-15-19(26-31-21(15)17-11-13-24(3,4)14-12-17)22(29)25-20-16(2)27(5)28(23(20)30)18-9-7-6-8-10-18/h17-18H,6-14H2,1-5H3,(H,25,29)
InChIKeyWWTVDHFKCAFPMC-UHFFFAOYSA-N
XLogP5.23
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.23
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-(4,4-dimethylcyclohexyl)-4-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-(4,4-dimethylcyclohexyl)-4-methyl-1,2-oxazole-3-carboxamide (CID 118511102) is N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-(4,4-dimethylcyclohexyl)-4-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-(4,4-dimethylcyclohexyl)-4-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-(4,4-dimethylcyclohexyl)-4-methyl-1,2-oxazole-3-carboxamide is Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1CCC(C)(C)CC1.
What is the InChIKey of N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-(4,4-dimethylcyclohexyl)-4-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is WWTVDHFKCAFPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-15-19(26-31-21(15)17-11-13-24(3,4)14-12-17)22(29)25-20-16(2)27(5)28(23(20)30)18-9-7-6-8-10-18/h17-18H,6-14H2,1-5H3,(H,25,29).
What are the key properties of N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-(4,4-dimethylcyclohexyl)-4-methyl-1,2-oxazole-3-carboxamide?
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-(4,4-dimethylcyclohexyl)-4-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 428.58 g/mol, XLogP of 5.23, 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-(4,4-dimethylcyclohexyl)-4-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 118511102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).