N-(4-pyridin-3-yloxybut-2-ynyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide

C22H22N4O5 — CID 90579027

IUPACN-(4-pyridin-3-yloxybut-2-ynyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)NCC#CCOc3cccnc3)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C22H22N4O5/c1-28-19-11-15(12-20(29-2)21(19)30-3)17-13-18(26-25-17)22(27)24-9-4-5-10-31-16-7-6-8-23-14-16/h6-8,11-14H,9-10H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyZTHDSCFDRRGCPT-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.31
Rot. Bonds8

About N-(4-pyridin-3-yloxybut-2-ynyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide

N-(4-pyridin-3-yloxybut-2-ynyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 90579027) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is N-(4-pyridin-3-yloxybut-2-ynyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-pyridin-3-yloxybut-2-ynyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID90579027
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC NameN-(4-pyridin-3-yloxybut-2-ynyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)NCC#CCOc3cccnc3)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C22H22N4O5/c1-28-19-11-15(12-20(29-2)21(19)30-3)17-13-18(26-25-17)22(27)24-9-4-5-10-31-16-7-6-8-23-14-16/h6-8,11-14H,9-10H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyZTHDSCFDRRGCPT-UHFFFAOYSA-N
XLogP2.31
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-carbamoylphenyl)prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90549914
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90550190
1-(2,4-dimethoxyphenyl)-3-(4-pyridin-3-yloxybut-2-ynyl)urea
CID 90579062
1-(3,4-dimethoxyphenyl)-3-(4-pyridin-3-yloxybut-2-ynyl)urea
CID 90579058
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90577593
N-[4-(3-bromophenoxy)but-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 90576385
N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90576392
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 121116559
3-chloro-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide
CID 90578880
N-[4-(2-fluorophenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90574577
3,4,5-trimethoxy-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide
CID 90579692
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90576097

Frequently Asked Questions

What is the IUPAC name of N-(4-pyridin-3-yloxybut-2-ynyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(4-pyridin-3-yloxybut-2-ynyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide (CID 90579027) is N-(4-pyridin-3-yloxybut-2-ynyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(4-pyridin-3-yloxybut-2-ynyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(4-pyridin-3-yloxybut-2-ynyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide is COc1cc(-c2cc(C(=O)NCC#CCOc3cccnc3)[nH]n2)cc(OC)c1OC.
What is the InChIKey of N-(4-pyridin-3-yloxybut-2-ynyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is ZTHDSCFDRRGCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-28-19-11-15(12-20(29-2)21(19)30-3)17-13-18(26-25-17)22(27)24-9-4-5-10-31-16-7-6-8-23-14-16/h6-8,11-14H,9-10H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of N-(4-pyridin-3-yloxybut-2-ynyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide?
N-(4-pyridin-3-yloxybut-2-ynyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 422.44 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pyridin-3-yloxybut-2-ynyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 90579027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).