N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide

C25H26N4O5 — CID 90550190

IUPACN-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)NCC#Cc3ccc(C(=O)N(C)C)cc3)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C25H26N4O5/c1-29(2)25(31)17-10-8-16(9-11-17)7-6-12-26-24(30)20-15-19(27-28-20)18-13-21(32-3)23(34-5)22(14-18)33-4/h8-11,13-15H,12H2,1-5H3,(H,26,30)(H,27,28)
InChIKeyYHHUNVJWUKIWMM-UHFFFAOYSA-N
MW462.51 g/mol
LogP2.59
Rot. Bonds7

About N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide

N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 90550190) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID90550190
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC NameN-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)NCC#Cc3ccc(C(=O)N(C)C)cc3)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C25H26N4O5/c1-29(2)25(31)17-10-8-16(9-11-17)7-6-12-26-24(30)20-15-19(27-28-20)18-13-21(32-3)23(34-5)22(14-18)33-4/h8-11,13-15H,12H2,1-5H3,(H,26,30)(H,27,28)
InChIKeyYHHUNVJWUKIWMM-UHFFFAOYSA-N
XLogP2.59
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 90549955
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-2,3-dimethoxybenzamide
CID 90550033
N-(4-pyridin-3-yloxybut-2-ynyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90579027
4-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]prop-1-ynyl]-N,N-dimethylbenzamide
CID 90550095
methyl 4-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynylcarbamoyl]benzoate
CID 90549974
N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxamide
CID 90549635
3-(2-methoxyphenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-1H-pyrazole-5-carboxamide
CID 90549359
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 90549957
N-(benzenesulfonyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 171617358
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 90549959
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3,5-bis(trifluoromethyl)benzamide
CID 90550067

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide (CID 90550190) is N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide is COc1cc(-c2cc(C(=O)NCC#Cc3ccc(C(=O)N(C)C)cc3)[nH]n2)cc(OC)c1OC.
What is the InChIKey of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is YHHUNVJWUKIWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-29(2)25(31)17-10-8-16(9-11-17)7-6-12-26-24(30)20-15-19(27-28-20)18-13-21(32-3)23(34-5)22(14-18)33-4/h8-11,13-15H,12H2,1-5H3,(H,26,30)(H,27,28).
What are the key properties of N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 462.51 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 90550190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).