N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide

C19H26ClN3O2 — CID 56964967

IUPACN-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1nn(C)c(C(=O)NC(CO)c2ccc(C(C)(C)C)cc2)c1Cl
InChIInChI=1S/C19H26ClN3O2/c1-6-14-16(20)17(23(5)22-14)18(25)21-15(11-24)12-7-9-13(10-8-12)19(2,3)4/h7-10,15,24H,6,11H2,1-5H3,(H,21,25)
InChIKeyRAVIQIRWFFWWLW-UHFFFAOYSA-N
MW363.89 g/mol
LogP3.40
Rot. Bonds5

About N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide

N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide (PubChem CID 56964967) has the molecular formula C19H26ClN3O2 and a molecular weight of 363.89 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide
PubChem CID56964967
Molecular FormulaC19H26ClN3O2
Molecular Weight363.89 g/mol
Exact Mass363.17
IUPAC NameN-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1nn(C)c(C(=O)NC(CO)c2ccc(C(C)(C)C)cc2)c1Cl
InChIInChI=1S/C19H26ClN3O2/c1-6-14-16(20)17(23(5)22-14)18(25)21-15(11-24)12-7-9-13(10-8-12)19(2,3)4/h7-10,15,24H,6,11H2,1-5H3,(H,21,25)
InChIKeyRAVIQIRWFFWWLW-UHFFFAOYSA-N
XLogP3.40
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide (CID 56964967) is N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide is CCc1nn(C)c(C(=O)NC(CO)c2ccc(C(C)(C)C)cc2)c1Cl.
What is the InChIKey of N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide?
The InChIKey is RAVIQIRWFFWWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O2/c1-6-14-16(20)17(23(5)22-14)18(25)21-15(11-24)12-7-9-13(10-8-12)19(2,3)4/h7-10,15,24H,6,11H2,1-5H3,(H,21,25).
What are the key properties of N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide?
N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide has a molecular weight of 363.89 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 56964967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).