2-chloro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)prop-2-enamide

C19H22ClN3O — CID 102454423

IUPAC2-chloro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)prop-2-enamide
SMILESC=C(Cl)C(=O)NC1CC(C)(C)Cc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C19H22ClN3O/c1-12(20)18(24)21-15-10-19(3,4)11-16-17(15)13(2)22-23(16)14-8-6-5-7-9-14/h5-9,15H,1,10-11H2,2-4H3,(H,21,24)
InChIKeyPPGTWBQPMAJQJN-UHFFFAOYSA-N
MW343.86 g/mol
LogP4.06
Rot. Bonds3

About 2-chloro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)prop-2-enamide

2-chloro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)prop-2-enamide (PubChem CID 102454423) has the molecular formula C19H22ClN3O and a molecular weight of 343.86 g/mol. Its IUPAC name is 2-chloro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name2-chloro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)prop-2-enamide
PubChem CID102454423
Molecular FormulaC19H22ClN3O
Molecular Weight343.86 g/mol
Exact Mass343.15
IUPAC Name2-chloro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)prop-2-enamide
SMILESC=C(Cl)C(=O)NC1CC(C)(C)Cc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C19H22ClN3O/c1-12(20)18(24)21-15-10-19(3,4)11-16-17(15)13(2)22-23(16)14-8-6-5-7-9-14/h5-9,15H,1,10-11H2,2-4H3,(H,21,24)
InChIKeyPPGTWBQPMAJQJN-UHFFFAOYSA-N
XLogP4.06
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)benzamide
CID 4729379
3,5-dinitro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)benzamide
CID 4729384
N-[(4S)-3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]methanesulfonamide
CID 939265
2-oxo-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)chromene-3-carboxamide
CID 3800061
2-chloro-N-(3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydro-4H-indazol-4-yl)acetamide
CID 155979881
3-methoxy-N-(3,6,6-trimethyl-1-pyridin-2-yl-5,7-dihydro-4H-indazol-4-yl)benzamide
CID 155979875
N-[(4S)-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]-5-methylpyrazine-2-carboxamide
CID 42515367
N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)prop-2-enamide
CID 102454416
N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 24791974
N-[(4R)-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]-4-(tetrazol-1-ylmethyl)benzamide
CID 42415043
N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-5-methyl-1H-pyrazole-3-carboxamide
CID 24793131
N-[(4S)-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl]furan-3-carboxamide
CID 26333048

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)prop-2-enamide?
The IUPAC name of 2-chloro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)prop-2-enamide (CID 102454423) is 2-chloro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)prop-2-enamide.
What is the SMILES notation for 2-chloro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)prop-2-enamide?
The canonical SMILES for 2-chloro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)prop-2-enamide is C=C(Cl)C(=O)NC1CC(C)(C)Cc2c1c(C)nn2-c1ccccc1.
What is the InChIKey of 2-chloro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)prop-2-enamide?
The InChIKey is PPGTWBQPMAJQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O/c1-12(20)18(24)21-15-10-19(3,4)11-16-17(15)13(2)22-23(16)14-8-6-5-7-9-14/h5-9,15H,1,10-11H2,2-4H3,(H,21,24).
What are the key properties of 2-chloro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)prop-2-enamide?
2-chloro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)prop-2-enamide has a molecular weight of 343.86 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,6,6-trimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)prop-2-enamide is sourced from PubChem (CID 102454423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).