ethyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazole-3-carboxylate

C19H24ClN3O3 — CID 25137219

IUPACethyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl
InChIInChI=1S/C19H24ClN3O3/c1-6-26-18(25)15-14(20)16(23(5)22-15)17(24)21-11-12-7-9-13(10-8-12)19(2,3)4/h7-10H,6,11H2,1-5H3,(H,21,24)
InChIKeyDCTRFUIRWJNLJY-UHFFFAOYSA-N
MW377.87 g/mol
LogP3.48
Rot. Bonds5

About ethyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazole-3-carboxylate

ethyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazole-3-carboxylate (PubChem CID 25137219) has the molecular formula C19H24ClN3O3 and a molecular weight of 377.87 g/mol. Its IUPAC name is ethyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazole-3-carboxylate
PubChem CID25137219
Molecular FormulaC19H24ClN3O3
Molecular Weight377.87 g/mol
Exact Mass377.15
IUPAC Nameethyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl
InChIInChI=1S/C19H24ClN3O3/c1-6-26-18(25)15-14(20)16(23(5)22-15)17(24)21-11-12-7-9-13(10-8-12)19(2,3)4/h7-10H,6,11H2,1-5H3,(H,21,24)
InChIKeyDCTRFUIRWJNLJY-UHFFFAOYSA-N
XLogP3.48
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazole-3-carboxylate (CID 25137219) is ethyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazole-3-carboxylate is CCOC(=O)c1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl.
What is the InChIKey of ethyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazole-3-carboxylate?
The InChIKey is DCTRFUIRWJNLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3/c1-6-26-18(25)15-14(20)16(23(5)22-15)17(24)21-11-12-7-9-13(10-8-12)19(2,3)4/h7-10H,6,11H2,1-5H3,(H,21,24).
What are the key properties of ethyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazole-3-carboxylate?
ethyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazole-3-carboxylate has a molecular weight of 377.87 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 25137219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).