tert-butyl 3-(3,5-dichlorophenyl)-1H-pyrazole-5-carboxylate

C14H14Cl2N2O2 — CID 86620042

IUPACtert-butyl 3-(3,5-dichlorophenyl)-1H-pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(-c2cc(Cl)cc(Cl)c2)n[nH]1
InChIInChI=1S/C14H14Cl2N2O2/c1-14(2,3)20-13(19)12-7-11(17-18-12)8-4-9(15)6-10(16)5-8/h4-7H,1-3H3,(H,17,18)
InChIKeyVKDTVBIHNOPVLB-UHFFFAOYSA-N
MW313.18 g/mol
LogP4.34
Rot. Bonds2

About tert-butyl 3-(3,5-dichlorophenyl)-1H-pyrazole-5-carboxylate

tert-butyl 3-(3,5-dichlorophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 86620042) has the molecular formula C14H14Cl2N2O2 and a molecular weight of 313.18 g/mol. Its IUPAC name is tert-butyl 3-(3,5-dichlorophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,5-dichlorophenyl)-1H-pyrazole-5-carboxylate
PubChem CID86620042
Molecular FormulaC14H14Cl2N2O2
Molecular Weight313.18 g/mol
Exact Mass312.04
IUPAC Nametert-butyl 3-(3,5-dichlorophenyl)-1H-pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(-c2cc(Cl)cc(Cl)c2)n[nH]1
InChIInChI=1S/C14H14Cl2N2O2/c1-14(2,3)20-13(19)12-7-11(17-18-12)8-4-9(15)6-10(16)5-8/h4-7H,1-3H3,(H,17,18)
InChIKeyVKDTVBIHNOPVLB-UHFFFAOYSA-N
XLogP4.34
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxylate
CID 86614809
5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrazole-3-carboxylic acid
CID 136574708
methyl 3-(3,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 154024628
methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 718672
tert-butyl 4-chloro-5-iodo-1H-pyrrole-2-carboxylate
CID 133058251
methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
N-[(2-methylpropan-2-yl)oxy]-3-phenyl-1H-pyrazole-5-carboxamide
CID 82723163
N-(1-amino-2-methylpropan-2-yl)-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
CID 119521772
(4-chlorophenyl)-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 12544472
tert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]-1H-pyrazole-5-carboxylate
CID 126839909
methyl 3-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylate
CID 50850107
3-[4-(4-chlorophenoxy)phenyl]-1H-pyrazole-5-carboxylic acid
CID 131955014

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,5-dichlorophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 3-(3,5-dichlorophenyl)-1H-pyrazole-5-carboxylate (CID 86620042) is tert-butyl 3-(3,5-dichlorophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,5-dichlorophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-(3,5-dichlorophenyl)-1H-pyrazole-5-carboxylate is CC(C)(C)OC(=O)c1cc(-c2cc(Cl)cc(Cl)c2)n[nH]1.
What is the InChIKey of tert-butyl 3-(3,5-dichlorophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is VKDTVBIHNOPVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O2/c1-14(2,3)20-13(19)12-7-11(17-18-12)8-4-9(15)6-10(16)5-8/h4-7H,1-3H3,(H,17,18).
What are the key properties of tert-butyl 3-(3,5-dichlorophenyl)-1H-pyrazole-5-carboxylate?
tert-butyl 3-(3,5-dichlorophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 313.18 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,5-dichlorophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 86620042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).