(9R)-9-(3,5-dimethyl-1-phenylpyrazol-4-yl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one

C21H23N7O — CID 135680116

IUPAC(9R)-9-(3,5-dimethyl-1-phenylpyrazol-4-yl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
SMILESCc1nn(-c2ccccc2)c(C)c1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2nnnn21
InChIInChI=1S/C21H23N7O/c1-12-17(13(2)27(24-12)14-8-6-5-7-9-14)19-18-15(10-21(3,4)11-16(18)29)22-20-23-25-26-28(19)20/h5-9,19H,10-11H2,1-4H3,(H,22,23,26)/t19-/m1/s1
InChIKeyDRNFATKOIDSETD-LJQANCHMSA-N
MW389.46 g/mol
LogP3.13
Rot. Bonds2

About (9R)-9-(3,5-dimethyl-1-phenylpyrazol-4-yl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one

(9R)-9-(3,5-dimethyl-1-phenylpyrazol-4-yl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one (PubChem CID 135680116) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is (9R)-9-(3,5-dimethyl-1-phenylpyrazol-4-yl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9R)-9-(3,5-dimethyl-1-phenylpyrazol-4-yl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
PubChem CID135680116
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name(9R)-9-(3,5-dimethyl-1-phenylpyrazol-4-yl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
SMILESCc1nn(-c2ccccc2)c(C)c1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2nnnn21
InChIInChI=1S/C21H23N7O/c1-12-17(13(2)27(24-12)14-8-6-5-7-9-14)19-18-15(10-21(3,4)11-16(18)29)22-20-23-25-26-28(19)20/h5-9,19H,10-11H2,1-4H3,(H,22,23,26)/t19-/m1/s1
InChIKeyDRNFATKOIDSETD-LJQANCHMSA-N
XLogP3.13
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4S)-4-ethyl-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135726741
9-(2,3-dichlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 135646051
(9R)-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 135877734
(9R)-9-(2,3-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 136773562
(9R)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 1382072
(4R)-4-(4-bromophenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136856783
(8R)-8-(4-chlorophenyl)-10-methyl-12-phenyl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135968778
4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzoic acid
CID 135646076
(4R)-4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136791624
9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 135646068
(9S)-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 135877739
(4R)-4-(4-ethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135590865

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(3,5-dimethyl-1-phenylpyrazol-4-yl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9R)-9-(3,5-dimethyl-1-phenylpyrazol-4-yl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one (CID 135680116) is (9R)-9-(3,5-dimethyl-1-phenylpyrazol-4-yl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9R)-9-(3,5-dimethyl-1-phenylpyrazol-4-yl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9R)-9-(3,5-dimethyl-1-phenylpyrazol-4-yl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one is Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2nnnn21.
What is the InChIKey of (9R)-9-(3,5-dimethyl-1-phenylpyrazol-4-yl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one?
The InChIKey is DRNFATKOIDSETD-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23N7O/c1-12-17(13(2)27(24-12)14-8-6-5-7-9-14)19-18-15(10-21(3,4)11-16(18)29)22-20-23-25-26-28(19)20/h5-9,19H,10-11H2,1-4H3,(H,22,23,26)/t19-/m1/s1.
What are the key properties of (9R)-9-(3,5-dimethyl-1-phenylpyrazol-4-yl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one?
(9R)-9-(3,5-dimethyl-1-phenylpyrazol-4-yl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one has a molecular weight of 389.46 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(3,5-dimethyl-1-phenylpyrazol-4-yl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135680116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).