4-[4-[(1R)-1-(2-chloro-4-ethylphenyl)-2-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one

C18H19ClN4O2 — CID 137310172

IUPAC4-[4-[(1R)-1-(2-chloro-4-ethylphenyl)-2-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCCc1ccc([C@H](CO)c2cnn(-c3cc(=O)[nH]c(C)n3)c2)c(Cl)c1
InChIInChI=1S/C18H19ClN4O2/c1-3-12-4-5-14(16(19)6-12)15(10-24)13-8-20-23(9-13)17-7-18(25)22-11(2)21-17/h4-9,15,24H,3,10H2,1-2H3,(H,21,22,25)/t15-/m1/s1
InChIKeySEFWKAJNRXKFPM-OAHLLOKOSA-N
MW358.83 g/mol
LogP2.60
Rot. Bonds5

About 4-[4-[(1R)-1-(2-chloro-4-ethylphenyl)-2-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one

4-[4-[(1R)-1-(2-chloro-4-ethylphenyl)-2-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137310172) has the molecular formula C18H19ClN4O2 and a molecular weight of 358.83 g/mol. Its IUPAC name is 4-[4-[(1R)-1-(2-chloro-4-ethylphenyl)-2-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-[(1R)-1-(2-chloro-4-ethylphenyl)-2-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137310172
Molecular FormulaC18H19ClN4O2
Molecular Weight358.83 g/mol
Exact Mass358.12
IUPAC Name4-[4-[(1R)-1-(2-chloro-4-ethylphenyl)-2-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCCc1ccc([C@H](CO)c2cnn(-c3cc(=O)[nH]c(C)n3)c2)c(Cl)c1
InChIInChI=1S/C18H19ClN4O2/c1-3-12-4-5-14(16(19)6-12)15(10-24)13-8-20-23(9-13)17-7-18(25)22-11(2)21-17/h4-9,15,24H,3,10H2,1-2H3,(H,21,22,25)/t15-/m1/s1
InChIKeySEFWKAJNRXKFPM-OAHLLOKOSA-N
XLogP2.60
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(1R)-1-(2-chloro-4-ethylphenyl)-2-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-[4-[1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026671
(2-chloro-4-ethylphenyl) 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]acetate
CID 166687872
4-[4-(4-aminophenyl)pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 136979952
4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137310105
4-[1-[2-(2-chloro-4-ethylphenyl)propan-2-yl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137029250
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-methylpyrazole-4-carboxylic acid
CID 136989647
2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
CID 114573962
4-(3,5-diethylpyrazol-1-yl)-2-methyl-1H-pyrimidin-6-one
CID 136989873
4-ethyl-2-methyl-1H-pyrimidin-6-one;propane
CID 171619241
4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-1H-pyrimidin-6-one
CID 154779983
2-methyl-4-morpholin-4-yl-1H-pyrimidin-6-one
CID 135592113
N-(3-chloro-4-methylphenyl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561618

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R)-1-(2-chloro-4-ethylphenyl)-2-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-[(1R)-1-(2-chloro-4-ethylphenyl)-2-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one (CID 137310172) is 4-[4-[(1R)-1-(2-chloro-4-ethylphenyl)-2-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-[(1R)-1-(2-chloro-4-ethylphenyl)-2-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-[(1R)-1-(2-chloro-4-ethylphenyl)-2-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one is CCc1ccc([C@H](CO)c2cnn(-c3cc(=O)[nH]c(C)n3)c2)c(Cl)c1.
What is the InChIKey of 4-[4-[(1R)-1-(2-chloro-4-ethylphenyl)-2-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is SEFWKAJNRXKFPM-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H19ClN4O2/c1-3-12-4-5-14(16(19)6-12)15(10-24)13-8-20-23(9-13)17-7-18(25)22-11(2)21-17/h4-9,15,24H,3,10H2,1-2H3,(H,21,22,25)/t15-/m1/s1.
What are the key properties of 4-[4-[(1R)-1-(2-chloro-4-ethylphenyl)-2-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one?
4-[4-[(1R)-1-(2-chloro-4-ethylphenyl)-2-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 358.83 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-1-(2-chloro-4-ethylphenyl)-2-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137310172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).