N-[(4-butoxyphenyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide

C18H24ClN3O2 — CID 14460868

IUPACN-[(4-butoxyphenyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCCCOc1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cc1
InChIInChI=1S/C18H24ClN3O2/c1-4-6-11-24-14-9-7-13(8-10-14)12-20-18(23)17-16(19)15(5-2)21-22(17)3/h7-10H,4-6,11-12H2,1-3H3,(H,20,23)
InChIKeyXMKCJFYBOUKTRA-UHFFFAOYSA-N
MW349.86 g/mol
LogP3.74
Rot. Bonds8

About N-[(4-butoxyphenyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide

N-[(4-butoxyphenyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide (PubChem CID 14460868) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide
PubChem CID14460868
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC NameN-[(4-butoxyphenyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCCCOc1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cc1
InChIInChI=1S/C18H24ClN3O2/c1-4-6-11-24-14-9-7-13(8-10-14)12-20-18(23)17-16(19)15(5-2)21-22(17)3/h7-10H,4-6,11-12H2,1-3H3,(H,20,23)
InChIKeyXMKCJFYBOUKTRA-UHFFFAOYSA-N
XLogP3.74
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[(4-butoxyphenyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide (CID 14460868) is N-[(4-butoxyphenyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(4-butoxyphenyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[(4-butoxyphenyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide is CCCCOc1ccc(CNC(=O)c2c(Cl)c(CC)nn2C)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide?
The InChIKey is XMKCJFYBOUKTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-4-6-11-24-14-9-7-13(8-10-14)12-20-18(23)17-16(19)15(5-2)21-22(17)3/h7-10H,4-6,11-12H2,1-3H3,(H,20,23).
What are the key properties of N-[(4-butoxyphenyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide?
N-[(4-butoxyphenyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide has a molecular weight of 349.86 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 14460868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).