4-(4-chlorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one

C20H21ClN2O — CID 157214582

IUPAC4-(4-chlorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
SMILESCc1[nH]nc2c1C(c1ccc(Cl)cc1)C1=C(C2)CC(C)(C)CC1=O
InChIInChI=1S/C20H21ClN2O/c1-11-17-15(23-22-11)8-13-9-20(2,3)10-16(24)18(13)19(17)12-4-6-14(21)7-5-12/h4-7,19H,8-10H2,1-3H3,(H,22,23)
InChIKeyPWOWCAMISYYEGJ-UHFFFAOYSA-N
MW340.85 g/mol
LogP4.75
Rot. Bonds1

About 4-(4-chlorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one

4-(4-chlorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one (PubChem CID 157214582) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
PubChem CID157214582
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC Name4-(4-chlorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
SMILESCc1[nH]nc2c1C(c1ccc(Cl)cc1)C1=C(C2)CC(C)(C)CC1=O
InChIInChI=1S/C20H21ClN2O/c1-11-17-15(23-22-11)8-13-9-20(2,3)10-16(24)18(13)19(17)12-4-6-14(21)7-5-12/h4-7,19H,8-10H2,1-3H3,(H,22,23)
InChIKeyPWOWCAMISYYEGJ-UHFFFAOYSA-N
XLogP4.75
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,7,7-trimethyl-4-phenyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
CID 157464507
4-(4-fluorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
CID 148630063
3-methyl-4-phenylspiro[4,6,8,9-tetrahydro-2H-benzo[f]indazole-7,1'-cyclopropane]-5-one
CID 153258879
(4S)-4-(4-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 1474563
5-(4-chlorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 2815050
N-[4-[(4S)-3,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]phenyl]acetamide
CID 1478031
(8S)-8-(4-chlorophenyl)-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930131
5-(4-chlorophenyl)-2-methoxy-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135759503
3-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135833491
4-(2,1,3-benzoxadiazol-4-yl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-(5-bromo-2-pyridinyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;4-cyclopropyl-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,4,7,7-tetramethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-(1H-pyrazol-5-yl)-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one;3,7,7-trimethyl-4-pyridin-4-yl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one
CID 159499266
4-(3-hydroxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 2998075
9,9-dimethyl-12-(4-methylphenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one;ethane
CID 169270874

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?
The IUPAC name of 4-(4-chlorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one (CID 157214582) is 4-(4-chlorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one.
What is the SMILES notation for 4-(4-chlorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?
The canonical SMILES for 4-(4-chlorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one is Cc1[nH]nc2c1C(c1ccc(Cl)cc1)C1=C(C2)CC(C)(C)CC1=O.
What is the InChIKey of 4-(4-chlorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?
The InChIKey is PWOWCAMISYYEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O/c1-11-17-15(23-22-11)8-13-9-20(2,3)10-16(24)18(13)19(17)12-4-6-14(21)7-5-12/h4-7,19H,8-10H2,1-3H3,(H,22,23).
What are the key properties of 4-(4-chlorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one?
4-(4-chlorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one has a molecular weight of 340.85 g/mol, XLogP of 4.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-2H-benzo[f]indazol-5-one is sourced from PubChem (CID 157214582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).