methyl 4-(1-benzylpyrazol-4-yl)-5-chlorothiophene-2-carboxylate

C16H13ClN2O2S — CID 68761823

IUPACmethyl 4-(1-benzylpyrazol-4-yl)-5-chlorothiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2cnn(Cc3ccccc3)c2)c(Cl)s1
InChIInChI=1S/C16H13ClN2O2S/c1-21-16(20)14-7-13(15(17)22-14)12-8-18-19(10-12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3
InChIKeySCJARKAJQNWZKF-UHFFFAOYSA-N
MW332.81 g/mol
LogP4.10
Rot. Bonds4

About methyl 4-(1-benzylpyrazol-4-yl)-5-chlorothiophene-2-carboxylate

methyl 4-(1-benzylpyrazol-4-yl)-5-chlorothiophene-2-carboxylate (PubChem CID 68761823) has the molecular formula C16H13ClN2O2S and a molecular weight of 332.81 g/mol. Its IUPAC name is methyl 4-(1-benzylpyrazol-4-yl)-5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-benzylpyrazol-4-yl)-5-chlorothiophene-2-carboxylate
PubChem CID68761823
Molecular FormulaC16H13ClN2O2S
Molecular Weight332.81 g/mol
Exact Mass332.04
IUPAC Namemethyl 4-(1-benzylpyrazol-4-yl)-5-chlorothiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2cnn(Cc3ccccc3)c2)c(Cl)s1
InChIInChI=1S/C16H13ClN2O2S/c1-21-16(20)14-7-13(15(17)22-14)12-8-18-19(10-12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3
InChIKeySCJARKAJQNWZKF-UHFFFAOYSA-N
XLogP4.10
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(1-benzyl-3-chloropyrazol-4-yl)-5-chlorothiophene-2-carboxylate
CID 68762645
methyl 5-(1-benzyl-3-prop-2-enylpyrazol-4-yl)-4-methylthiophene-2-carboxylate
CID 68761878
N-[5-(1-benzylpyrazol-4-yl)-2-(methoxymethyl)thiophen-3-yl]prop-2-enamide
CID 170190884
methyl 5-(1-benzyl-3-bromopyrazol-4-yl)-4-methylthiophene-2-carboxylate
CID 68760433
1-benzyl-4-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]pyrazole
CID 47012747
cis-methyl (1R,2R)-2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
CID 130386930
1-benzyl-N-(2-methoxyethyl)pyrazole-4-carboxamide
CID 27659405
N-methyl-1-[4-[(4-phenylpyrazol-1-yl)methyl]phenyl]methanamine
CID 62771701
4-(1-benzylpyrazol-4-yl)-2-chloro-5-fluorophenol
CID 138381254
2-(1-benzylpyrazol-4-yl)aniline
CID 63338467
5-(1-benzylpyrazol-4-yl)-1-methyl-4-(1-methylpyrazol-4-yl)pyridin-2-one
CID 135355148
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzylpyrazole-4-carboxylate
CID 46658882

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-benzylpyrazol-4-yl)-5-chlorothiophene-2-carboxylate?
The IUPAC name of methyl 4-(1-benzylpyrazol-4-yl)-5-chlorothiophene-2-carboxylate (CID 68761823) is methyl 4-(1-benzylpyrazol-4-yl)-5-chlorothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-(1-benzylpyrazol-4-yl)-5-chlorothiophene-2-carboxylate?
The canonical SMILES for methyl 4-(1-benzylpyrazol-4-yl)-5-chlorothiophene-2-carboxylate is COC(=O)c1cc(-c2cnn(Cc3ccccc3)c2)c(Cl)s1.
What is the InChIKey of methyl 4-(1-benzylpyrazol-4-yl)-5-chlorothiophene-2-carboxylate?
The InChIKey is SCJARKAJQNWZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S/c1-21-16(20)14-7-13(15(17)22-14)12-8-18-19(10-12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3.
What are the key properties of methyl 4-(1-benzylpyrazol-4-yl)-5-chlorothiophene-2-carboxylate?
methyl 4-(1-benzylpyrazol-4-yl)-5-chlorothiophene-2-carboxylate has a molecular weight of 332.81 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-benzylpyrazol-4-yl)-5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 68761823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).