N-[2-(cyclohexen-1-yl)ethyl]-3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanamide

C21H29N5O2 — CID 135885918

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanamide
SMILESCc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)NCCC3=CCCCC3)c2C)n1
InChIInChI=1S/C21H29N5O2/c1-14-13-20(28)24-21(23-14)26-16(3)18(15(2)25-26)9-10-19(27)22-12-11-17-7-5-4-6-8-17/h7,13H,4-6,8-12H2,1-3H3,(H,22,27)(H,23,24,28)
InChIKeyJTOUMCQYZQOAKK-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.82
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanamide

N-[2-(cyclohexen-1-yl)ethyl]-3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanamide (PubChem CID 135885918) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanamide
PubChem CID135885918
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanamide
SMILESCc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)NCCC3=CCCCC3)c2C)n1
InChIInChI=1S/C21H29N5O2/c1-14-13-20(28)24-21(23-14)26-16(3)18(15(2)25-26)9-10-19(27)22-12-11-17-7-5-4-6-8-17/h7,13H,4-6,8-12H2,1-3H3,(H,22,27)(H,23,24,28)
InChIKeyJTOUMCQYZQOAKK-UHFFFAOYSA-N
XLogP2.82
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[2-(cyclohexen-1-yl)ethyl]-3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanamide (CID 135885918) is N-[2-(cyclohexen-1-yl)ethyl]-3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanamide is Cc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)NCCC3=CCCCC3)c2C)n1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanamide?
The InChIKey is JTOUMCQYZQOAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-14-13-20(28)24-21(23-14)26-16(3)18(15(2)25-26)9-10-19(27)22-12-11-17-7-5-4-6-8-17/h7,13H,4-6,8-12H2,1-3H3,(H,22,27)(H,23,24,28).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanamide has a molecular weight of 383.50 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanamide is sourced from PubChem (CID 135885918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).