N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide

C23H24N4O2 — CID 90552002

IUPACN-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)NCC#Cc2ccc(N(C)C)cc2)n(C)n1
InChIInChI=1S/C23H24N4O2/c1-26(2)18-13-11-17(12-14-18)8-7-15-24-23(28)21-16-20(25-27(21)3)19-9-5-6-10-22(19)29-4/h5-6,9-14,16H,15H2,1-4H3,(H,24,28)
InChIKeyBAXKBTIUJLYPJS-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.94
Rot. Bonds5

About N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide

N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide (PubChem CID 90552002) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide
PubChem CID90552002
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC NameN-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)NCC#Cc2ccc(N(C)C)cc2)n(C)n1
InChIInChI=1S/C23H24N4O2/c1-26(2)18-13-11-17(12-14-18)8-7-15-24-23(28)21-16-20(25-27(21)3)19-9-5-6-10-22(19)29-4/h5-6,9-14,16H,15H2,1-4H3,(H,24,28)
InChIKeyBAXKBTIUJLYPJS-UHFFFAOYSA-N
XLogP2.94
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyphenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-1-methylpyrazole-5-carboxamide
CID 90549371
N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 90575671
N-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 46105412
N-(furan-2-ylmethyl)-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 42879371
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-methoxybenzamide
CID 90551830
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 90551984
N,1-diethyl-3-(2-methoxyphenyl)-N-methylpyrazole-5-carboxamide
CID 42879366
1-(2,3-dimethoxyphenyl)-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea
CID 90554302
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4,5-dimethoxy-2-nitrobenzamide
CID 90551936
methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-ynylcarbamoyl]benzoate
CID 90551779
N-[3-(3-chlorophenyl)prop-2-ynyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 90548545
3-(2-methoxyphenyl)-1-methyl-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)pyrazole-5-carboxamide
CID 90556383

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide (CID 90552002) is N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide is COc1ccccc1-c1cc(C(=O)NCC#Cc2ccc(N(C)C)cc2)n(C)n1.
What is the InChIKey of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is BAXKBTIUJLYPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-26(2)18-13-11-17(12-14-18)8-7-15-24-23(28)21-16-20(25-27(21)3)19-9-5-6-10-22(19)29-4/h5-6,9-14,16H,15H2,1-4H3,(H,24,28).
What are the key properties of N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide?
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 388.47 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-methoxyphenyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 90552002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).