methyl 4-[[5-[(4-chlorophenyl)methyl]-1H-pyrazole-3-carbonyl]amino]benzoate

C19H16ClN3O3 — CID 155753636

IUPACmethyl 4-[[5-[(4-chlorophenyl)methyl]-1H-pyrazole-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(Cc3ccc(Cl)cc3)[nH]n2)cc1
InChIInChI=1S/C19H16ClN3O3/c1-26-19(25)13-4-8-15(9-5-13)21-18(24)17-11-16(22-23-17)10-12-2-6-14(20)7-3-12/h2-9,11H,10H2,1H3,(H,21,24)(H,22,23)
InChIKeyFBDMZUJNJRSACD-UHFFFAOYSA-N
MW369.81 g/mol
LogP3.69
Rot. Bonds5

About methyl 4-[[5-[(4-chlorophenyl)methyl]-1H-pyrazole-3-carbonyl]amino]benzoate

methyl 4-[[5-[(4-chlorophenyl)methyl]-1H-pyrazole-3-carbonyl]amino]benzoate (PubChem CID 155753636) has the molecular formula C19H16ClN3O3 and a molecular weight of 369.81 g/mol. Its IUPAC name is methyl 4-[[5-[(4-chlorophenyl)methyl]-1H-pyrazole-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[(4-chlorophenyl)methyl]-1H-pyrazole-3-carbonyl]amino]benzoate
PubChem CID155753636
Molecular FormulaC19H16ClN3O3
Molecular Weight369.81 g/mol
Exact Mass369.09
IUPAC Namemethyl 4-[[5-[(4-chlorophenyl)methyl]-1H-pyrazole-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc(Cc3ccc(Cl)cc3)[nH]n2)cc1
InChIInChI=1S/C19H16ClN3O3/c1-26-19(25)13-4-8-15(9-5-13)21-18(24)17-11-16(22-23-17)10-12-2-6-14(20)7-3-12/h2-9,11H,10H2,1H3,(H,21,24)(H,22,23)
InChIKeyFBDMZUJNJRSACD-UHFFFAOYSA-N
XLogP3.69
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(4-chlorophenyl)methyl]-1H-pyrazole-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[5-[(4-chlorophenyl)methyl]-1H-pyrazole-3-carbonyl]amino]benzoate (CID 155753636) is methyl 4-[[5-[(4-chlorophenyl)methyl]-1H-pyrazole-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-[(4-chlorophenyl)methyl]-1H-pyrazole-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-[(4-chlorophenyl)methyl]-1H-pyrazole-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc(Cc3ccc(Cl)cc3)[nH]n2)cc1.
What is the InChIKey of methyl 4-[[5-[(4-chlorophenyl)methyl]-1H-pyrazole-3-carbonyl]amino]benzoate?
The InChIKey is FBDMZUJNJRSACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3/c1-26-19(25)13-4-8-15(9-5-13)21-18(24)17-11-16(22-23-17)10-12-2-6-14(20)7-3-12/h2-9,11H,10H2,1H3,(H,21,24)(H,22,23).
What are the key properties of methyl 4-[[5-[(4-chlorophenyl)methyl]-1H-pyrazole-3-carbonyl]amino]benzoate?
methyl 4-[[5-[(4-chlorophenyl)methyl]-1H-pyrazole-3-carbonyl]amino]benzoate has a molecular weight of 369.81 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[(4-chlorophenyl)methyl]-1H-pyrazole-3-carbonyl]amino]benzoate is sourced from PubChem (CID 155753636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).