(4-chlorophenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate

C21H21ClN2O2 — CID 2744523

IUPAC(4-chlorophenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate
SMILESCC(C)(C)c1cc(C(=O)Oc2ccc(Cl)cc2)n(Cc2ccccc2)n1
InChIInChI=1S/C21H21ClN2O2/c1-21(2,3)19-13-18(20(25)26-17-11-9-16(22)10-12-17)24(23-19)14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3
InChIKeySNHBNMGONRXDBJ-UHFFFAOYSA-N
MW368.86 g/mol
LogP5.10
Rot. Bonds4

About (4-chlorophenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate

(4-chlorophenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate (PubChem CID 2744523) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is (4-chlorophenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate
PubChem CID2744523
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name(4-chlorophenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate
SMILESCC(C)(C)c1cc(C(=O)Oc2ccc(Cl)cc2)n(Cc2ccccc2)n1
InChIInChI=1S/C21H21ClN2O2/c1-21(2,3)19-13-18(20(25)26-17-11-9-16(22)10-12-17)24(23-19)14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3
InChIKeySNHBNMGONRXDBJ-UHFFFAOYSA-N
XLogP5.10
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.86
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-[[5-Chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11418874
Sodium 1-({5-chloro-2-[(2-methylpropyl)oxy]phenyl}methyl)-5-methyl-1H-pyrazole-3-carboxylate
CID 23696344
4-chlorophenyl 1-ethyl-1H-pyrazole-3-carboxylate
CID 892993
1-[[2-[(2,4-Dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11257814
1-[[2-[(2,4-Dichlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11281276
1-[(5-Chloro-2-{[(2,4-difluorophenyl)methyl]oxy}phenyl)methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 11383800
Ethyl 1-benzyl-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 15991002
1-({5-Chloro-2-[(phenylmethyl)oxy]phenyl}methyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 44448636
Ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate
CID 42601288
Sodium 1-[1-(5-chloro-2-phenylmethoxyphenyl)ethyl]-5-methylpyrazole-3-carboxylate
CID 44448639
Sodium 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazole-3-carboxylate
CID 44454965
Sodium 1-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyrazole-3-carboxylate
CID 44455300

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate?
The IUPAC name of (4-chlorophenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate (CID 2744523) is (4-chlorophenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate?
The canonical SMILES for (4-chlorophenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate is CC(C)(C)c1cc(C(=O)Oc2ccc(Cl)cc2)n(Cc2ccccc2)n1.
What is the InChIKey of (4-chlorophenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate?
The InChIKey is SNHBNMGONRXDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-21(2,3)19-13-18(20(25)26-17-11-9-16(22)10-12-17)24(23-19)14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3.
What are the key properties of (4-chlorophenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate?
(4-chlorophenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate has a molecular weight of 368.86 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate is sourced from PubChem (CID 2744523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).