6,6-dimethyl-N-[1-[(1-oxothian-4-yl)-pyridin-3-ylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide

C24H30N6O2S — CID 90036819

IUPAC6,6-dimethyl-N-[1-[(1-oxothian-4-yl)-pyridin-3-ylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide
SMILESCC1(C)CCc2c(C(=O)Nc3cnn(C(c4cccnc4)C4CCS(=O)CC4)c3)n[nH]c2C1
InChIInChI=1S/C24H30N6O2S/c1-24(2)8-5-19-20(12-24)28-29-21(19)23(31)27-18-14-26-30(15-18)22(17-4-3-9-25-13-17)16-6-10-33(32)11-7-16/h3-4,9,13-16,22H,5-8,10-12H2,1-2H3,(H,27,31)(H,28,29)
InChIKeyRYIFRACKKNFISL-UHFFFAOYSA-N
MW466.61 g/mol
LogP3.52
Rot. Bonds5

About 6,6-dimethyl-N-[1-[(1-oxothian-4-yl)-pyridin-3-ylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide

6,6-dimethyl-N-[1-[(1-oxothian-4-yl)-pyridin-3-ylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide (PubChem CID 90036819) has the molecular formula C24H30N6O2S and a molecular weight of 466.61 g/mol. Its IUPAC name is 6,6-dimethyl-N-[1-[(1-oxothian-4-yl)-pyridin-3-ylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name6,6-dimethyl-N-[1-[(1-oxothian-4-yl)-pyridin-3-ylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide
PubChem CID90036819
Molecular FormulaC24H30N6O2S
Molecular Weight466.61 g/mol
Exact Mass466.22
IUPAC Name6,6-dimethyl-N-[1-[(1-oxothian-4-yl)-pyridin-3-ylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide
SMILESCC1(C)CCc2c(C(=O)Nc3cnn(C(c4cccnc4)C4CCS(=O)CC4)c3)n[nH]c2C1
InChIInChI=1S/C24H30N6O2S/c1-24(2)8-5-19-20(12-24)28-29-21(19)23(31)27-18-14-26-30(15-18)22(17-4-3-9-25-13-17)16-6-10-33(32)11-7-16/h3-4,9,13-16,22H,5-8,10-12H2,1-2H3,(H,27,31)(H,28,29)
InChIKeyRYIFRACKKNFISL-UHFFFAOYSA-N
XLogP3.52
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6,6-dimethyl-N-[1-[(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 90037409
N-[1-[azetidin-3-yl-(3-methylphenyl)methyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 73293241
6,6-dimethyl-N-[1-[(1-methylsulfonylazetidin-3-yl)-phenylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 73293239
N-[1-[2-(dimethylamino)-1-phenylethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 90037346
N-[1-(3-amino-1-phenylpropyl)pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 90037626
N-[1-[(1,1-dioxo-1,4-thiazinan-3-yl)-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 90037990
N-[1-[(1,1-dihydroxy-1,4-thiazinan-2-yl)-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 118116590
N-[1-[(1S)-3-(dimethylamino)-1-phenylpropyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 74983355
3-[[1-[3-[ethyl(sulfino)amino]-1-phenylpropyl]pyrazol-4-yl]carbamoyl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole
CID 122669350
6,6-dimethyl-N-[1-[(1-methylpiperidin-4-yl)-phenylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide;6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid;1-[(1-methylpiperidin-4-yl)-phenylmethyl]pyrazol-4-amine
CID 162014645
6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid;1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-amine;N-[1-[(1,1-dioxothian-3-yl)-phenylmethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 158887953
N-[1-[(1,1-dioxothian-2-yl)-phenylmethyl]pyrazol-4-yl]-5a-methyl-4,4a,5,6-tetrahydro-1H-cyclopropa[f]indazole-3-carboxamide
CID 118116084

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-N-[1-[(1-oxothian-4-yl)-pyridin-3-ylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 6,6-dimethyl-N-[1-[(1-oxothian-4-yl)-pyridin-3-ylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide (CID 90036819) is 6,6-dimethyl-N-[1-[(1-oxothian-4-yl)-pyridin-3-ylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 6,6-dimethyl-N-[1-[(1-oxothian-4-yl)-pyridin-3-ylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 6,6-dimethyl-N-[1-[(1-oxothian-4-yl)-pyridin-3-ylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide is CC1(C)CCc2c(C(=O)Nc3cnn(C(c4cccnc4)C4CCS(=O)CC4)c3)n[nH]c2C1.
What is the InChIKey of 6,6-dimethyl-N-[1-[(1-oxothian-4-yl)-pyridin-3-ylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide?
The InChIKey is RYIFRACKKNFISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2S/c1-24(2)8-5-19-20(12-24)28-29-21(19)23(31)27-18-14-26-30(15-18)22(17-4-3-9-25-13-17)16-6-10-33(32)11-7-16/h3-4,9,13-16,22H,5-8,10-12H2,1-2H3,(H,27,31)(H,28,29).
What are the key properties of 6,6-dimethyl-N-[1-[(1-oxothian-4-yl)-pyridin-3-ylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide?
6,6-dimethyl-N-[1-[(1-oxothian-4-yl)-pyridin-3-ylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide has a molecular weight of 466.61 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-N-[1-[(1-oxothian-4-yl)-pyridin-3-ylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 90036819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).