1,3,5-trimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide

C20H18N4O — CID 134053136

IUPAC1,3,5-trimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)Nc1cccc(C#Cc2ccccn2)c1
InChIInChI=1S/C20H18N4O/c1-14-19(15(2)24(3)23-14)20(25)22-18-9-6-7-16(13-18)10-11-17-8-4-5-12-21-17/h4-9,12-13H,1-3H3,(H,22,25)
InChIKeyBWNQYSFIDCGWDX-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.08
Rot. Bonds2

About 1,3,5-trimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide

1,3,5-trimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide (PubChem CID 134053136) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 1,3,5-trimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1,3,5-trimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide
PubChem CID134053136
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name1,3,5-trimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)Nc1cccc(C#Cc2ccccn2)c1
InChIInChI=1S/C20H18N4O/c1-14-19(15(2)24(3)23-14)20(25)22-18-9-6-7-16(13-18)10-11-17-8-4-5-12-21-17/h4-9,12-13H,1-3H3,(H,22,25)
InChIKeyBWNQYSFIDCGWDX-UHFFFAOYSA-N
XLogP3.08
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1,3-dimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide
CID 31404536
2,5-dimethyl-1-pyridin-2-yl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrrole-3-carboxamide
CID 43066858
1,3,5-trimethyl-N-phenylpyrazole-4-carboxamide
CID 19281566
4-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 18225707
2-[3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]phenyl]acetic acid
CID 65345706
2,4-dimethoxy-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 31404262
N-[3-(chloromethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 114293235
1-(4-methylphenyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 37030532
3-(3-imidazol-1-ylpropanoylamino)-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 55987614
N-[3-(butanoylamino)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 87026220
N-(3-carbamothioylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742889
3-bromo-5-fluoro-N-[3-(2-pyridin-2-ylethynyl)phenyl]benzamide
CID 55718669

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1,3,5-trimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide (CID 134053136) is 1,3,5-trimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1,3,5-trimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1,3,5-trimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide is Cc1nn(C)c(C)c1C(=O)Nc1cccc(C#Cc2ccccn2)c1.
What is the InChIKey of 1,3,5-trimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is BWNQYSFIDCGWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c1-14-19(15(2)24(3)23-14)20(25)22-18-9-6-7-16(13-18)10-11-17-8-4-5-12-21-17/h4-9,12-13H,1-3H3,(H,22,25).
What are the key properties of 1,3,5-trimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide?
1,3,5-trimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 134053136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).