2-(methylamino)-4-(3,6,6-trimethyl-4-oxo-5H-pyrano[3,2-d]pyrazol-1-yl)benzonitrile

C17H18N4O2 — CID 59725773

IUPAC2-(methylamino)-4-(3,6,6-trimethyl-4-oxo-5H-pyrano[3,2-d]pyrazol-1-yl)benzonitrile
SMILESCNc1cc(-n2nc(C)c3c2OC(C)(C)CC3=O)ccc1C#N
InChIInChI=1S/C17H18N4O2/c1-10-15-14(22)8-17(2,3)23-16(15)21(20-10)12-6-5-11(9-18)13(7-12)19-4/h5-7,19H,8H2,1-4H3
InChIKeyIUNKXMAWSYUNFB-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.84
Rot. Bonds2

About 2-(methylamino)-4-(3,6,6-trimethyl-4-oxo-5H-pyrano[3,2-d]pyrazol-1-yl)benzonitrile

2-(methylamino)-4-(3,6,6-trimethyl-4-oxo-5H-pyrano[3,2-d]pyrazol-1-yl)benzonitrile (PubChem CID 59725773) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-(methylamino)-4-(3,6,6-trimethyl-4-oxo-5H-pyrano[3,2-d]pyrazol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(methylamino)-4-(3,6,6-trimethyl-4-oxo-5H-pyrano[3,2-d]pyrazol-1-yl)benzonitrile
PubChem CID59725773
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name2-(methylamino)-4-(3,6,6-trimethyl-4-oxo-5H-pyrano[3,2-d]pyrazol-1-yl)benzonitrile
SMILESCNc1cc(-n2nc(C)c3c2OC(C)(C)CC3=O)ccc1C#N
InChIInChI=1S/C17H18N4O2/c1-10-15-14(22)8-17(2,3)23-16(15)21(20-10)12-6-5-11(9-18)13(7-12)19-4/h5-7,19H,8H2,1-4H3
InChIKeyIUNKXMAWSYUNFB-UHFFFAOYSA-N
XLogP2.84
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,4-dimethylindazol-1-yl)-2-(methylamino)benzonitrile
CID 91177727
2-methyl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile
CID 118214926
N-[2-cyano-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)phenyl]-3,4,5-trimethoxybenzamide
CID 151304603
2-piperazin-1-yl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile
CID 69019085
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile
CID 68720876
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-(piperidin-4-ylamino)benzonitrile
CID 69019314
2,3-diamino-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2,3-difluoro-4-hydrazinylbenzonitrile
CID 158865341
5-amino-1-[4-cyano-3-(oxan-4-ylamino)phenyl]-3-methylpyrazole-4-carbonitrile
CID 25051244
2-bromo-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2-[(4-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 159882915
2-(oxetan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 59828733
4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66953026
4-(3-methyl-4-quinolin-3-ylindazol-1-yl)-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzonitrile
CID 66680661

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-(3,6,6-trimethyl-4-oxo-5H-pyrano[3,2-d]pyrazol-1-yl)benzonitrile?
The IUPAC name of 2-(methylamino)-4-(3,6,6-trimethyl-4-oxo-5H-pyrano[3,2-d]pyrazol-1-yl)benzonitrile (CID 59725773) is 2-(methylamino)-4-(3,6,6-trimethyl-4-oxo-5H-pyrano[3,2-d]pyrazol-1-yl)benzonitrile.
What is the SMILES notation for 2-(methylamino)-4-(3,6,6-trimethyl-4-oxo-5H-pyrano[3,2-d]pyrazol-1-yl)benzonitrile?
The canonical SMILES for 2-(methylamino)-4-(3,6,6-trimethyl-4-oxo-5H-pyrano[3,2-d]pyrazol-1-yl)benzonitrile is CNc1cc(-n2nc(C)c3c2OC(C)(C)CC3=O)ccc1C#N.
What is the InChIKey of 2-(methylamino)-4-(3,6,6-trimethyl-4-oxo-5H-pyrano[3,2-d]pyrazol-1-yl)benzonitrile?
The InChIKey is IUNKXMAWSYUNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-10-15-14(22)8-17(2,3)23-16(15)21(20-10)12-6-5-11(9-18)13(7-12)19-4/h5-7,19H,8H2,1-4H3.
What are the key properties of 2-(methylamino)-4-(3,6,6-trimethyl-4-oxo-5H-pyrano[3,2-d]pyrazol-1-yl)benzonitrile?
2-(methylamino)-4-(3,6,6-trimethyl-4-oxo-5H-pyrano[3,2-d]pyrazol-1-yl)benzonitrile has a molecular weight of 310.36 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-(3,6,6-trimethyl-4-oxo-5H-pyrano[3,2-d]pyrazol-1-yl)benzonitrile is sourced from PubChem (CID 59725773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).