3-(4-butoxyphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide

C24H29N3O4 — CID 71822352

IUPAC3-(4-butoxyphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
SMILESCCCCOc1ccc(-c2cc(C(=O)NCc3ccc(OC)c(OCC)c3)[nH]n2)cc1
InChIInChI=1S/C24H29N3O4/c1-4-6-13-31-19-10-8-18(9-11-19)20-15-21(27-26-20)24(28)25-16-17-7-12-22(29-3)23(14-17)30-5-2/h7-12,14-15H,4-6,13,16H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyNGXBFGVLPDZDNK-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.59
Rot. Bonds11

About 3-(4-butoxyphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide

3-(4-butoxyphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 71822352) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID71822352
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name3-(4-butoxyphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
SMILESCCCCOc1ccc(-c2cc(C(=O)NCc3ccc(OC)c(OCC)c3)[nH]n2)cc1
InChIInChI=1S/C24H29N3O4/c1-4-6-13-31-19-10-8-18(9-11-19)20-15-21(27-26-20)24(28)25-16-17-7-12-22(29-3)23(14-17)30-5-2/h7-12,14-15H,4-6,13,16H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyNGXBFGVLPDZDNK-UHFFFAOYSA-N
XLogP4.59
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 20918258
N-[(4-ethoxyphenyl)methyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 71825312
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 20918168
N-[[4-(dimethylamino)phenyl]methyl]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 20918176
N-[(3-bromophenyl)methyl]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 46856990
methyl 5-[[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]methyl]-2-methoxybenzoate
CID 86930860
methyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 2042513
3-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 46856755
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 40705938
N-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 20963592
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 19514458
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 46921220

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-butoxyphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide (CID 71822352) is 3-(4-butoxyphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-butoxyphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-butoxyphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide is CCCCOc1ccc(-c2cc(C(=O)NCc3ccc(OC)c(OCC)c3)[nH]n2)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is NGXBFGVLPDZDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-4-6-13-31-19-10-8-18(9-11-19)20-15-21(27-26-20)24(28)25-16-17-7-12-22(29-3)23(14-17)30-5-2/h7-12,14-15H,4-6,13,16H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of 3-(4-butoxyphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide?
3-(4-butoxyphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 423.51 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 71822352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).