(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 4-(hydroxymethyl)benzoate

C19H17ClN2O3 — CID 46607202

IUPAC(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 4-(hydroxymethyl)benzoate
SMILESCc1nn(-c2ccccc2)c(Cl)c1COC(=O)c1ccc(CO)cc1
InChIInChI=1S/C19H17ClN2O3/c1-13-17(18(20)22(21-13)16-5-3-2-4-6-16)12-25-19(24)15-9-7-14(11-23)8-10-15/h2-10,23H,11-12H2,1H3
InChIKeyYBFUSBMZAJXWDQ-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.68
Rot. Bonds5

About (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 4-(hydroxymethyl)benzoate

(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 4-(hydroxymethyl)benzoate (PubChem CID 46607202) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 4-(hydroxymethyl)benzoate
PubChem CID46607202
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 4-(hydroxymethyl)benzoate
SMILESCc1nn(-c2ccccc2)c(Cl)c1COC(=O)c1ccc(CO)cc1
InChIInChI=1S/C19H17ClN2O3/c1-13-17(18(20)22(21-13)16-5-3-2-4-6-16)12-25-19(24)15-9-7-14(11-23)8-10-15/h2-10,23H,11-12H2,1H3
InChIKeyYBFUSBMZAJXWDQ-UHFFFAOYSA-N
XLogP3.68
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 8002860
[4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)phenyl]methanol
CID 102580261
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(2-ethoxyphenoxy)acetate
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(3-methoxycarbonylphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576440
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 23005590
methyl 4-[[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]methyl]benzoate
CID 46601601
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propan-1-ol
CID 170887531
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
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(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3-(4-methylpyrazol-1-yl)propanoate
CID 60554109
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 4-(hydroxymethyl)benzoate?
The IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 4-(hydroxymethyl)benzoate (CID 46607202) is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 4-(hydroxymethyl)benzoate.
What is the SMILES notation for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 4-(hydroxymethyl)benzoate?
The canonical SMILES for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 4-(hydroxymethyl)benzoate is Cc1nn(-c2ccccc2)c(Cl)c1COC(=O)c1ccc(CO)cc1.
What is the InChIKey of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 4-(hydroxymethyl)benzoate?
The InChIKey is YBFUSBMZAJXWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-13-17(18(20)22(21-13)16-5-3-2-4-6-16)12-25-19(24)15-9-7-14(11-23)8-10-15/h2-10,23H,11-12H2,1H3.
What are the key properties of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 4-(hydroxymethyl)benzoate?
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 4-(hydroxymethyl)benzoate has a molecular weight of 356.81 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 46607202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).