3-[[1-[3-[ethyl(sulfino)amino]-1-phenylpropyl]pyrazol-4-yl]carbamoyl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole

C24H32N6O3S — CID 122669350

IUPAC3-[[1-[3-[ethyl(sulfino)amino]-1-phenylpropyl]pyrazol-4-yl]carbamoyl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole
SMILESCCN(CCC(c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1)S(=O)O
InChIInChI=1S/C24H32N6O3S/c1-4-29(34(32)33)13-11-21(17-8-6-5-7-9-17)30-16-18(15-25-30)26-23(31)22-19-10-12-24(2,3)14-20(19)27-28-22/h5-9,15-16,21H,4,10-14H2,1-3H3,(H,26,31)(H,27,28)(H,32,33)
InChIKeyCZALYPODJDGYHD-UHFFFAOYSA-N
MW484.63 g/mol
LogP3.81
Rot. Bonds9

About 3-[[1-[3-[ethyl(sulfino)amino]-1-phenylpropyl]pyrazol-4-yl]carbamoyl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole

3-[[1-[3-[ethyl(sulfino)amino]-1-phenylpropyl]pyrazol-4-yl]carbamoyl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole (PubChem CID 122669350) has the molecular formula C24H32N6O3S and a molecular weight of 484.63 g/mol. Its IUPAC name is 3-[[1-[3-[ethyl(sulfino)amino]-1-phenylpropyl]pyrazol-4-yl]carbamoyl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole.

Molecular Properties

Compound Name3-[[1-[3-[ethyl(sulfino)amino]-1-phenylpropyl]pyrazol-4-yl]carbamoyl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole
PubChem CID122669350
Molecular FormulaC24H32N6O3S
Molecular Weight484.63 g/mol
Exact Mass484.23
IUPAC Name3-[[1-[3-[ethyl(sulfino)amino]-1-phenylpropyl]pyrazol-4-yl]carbamoyl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole
SMILESCCN(CCC(c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1)S(=O)O
InChIInChI=1S/C24H32N6O3S/c1-4-29(34(32)33)13-11-21(17-8-6-5-7-9-17)30-16-18(15-25-30)26-23(31)22-19-10-12-24(2,3)14-20(19)27-28-22/h5-9,15-16,21H,4,10-14H2,1-3H3,(H,26,31)(H,27,28)(H,32,33)
InChIKeyCZALYPODJDGYHD-UHFFFAOYSA-N
XLogP3.81
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(1S)-3-(dimethylamino)-1-phenylpropyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 74983355
N-[1-(3-amino-1-phenylpropyl)pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 90037626
N-[1-[2-(dimethylamino)-1-phenylethyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 90037346
6,6-dimethyl-N-[1-[(1-methylsulfonylazetidin-3-yl)-phenylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 73293239
6,6-dimethyl-N-[1-[(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 90037409
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-[azetidin-3-yl-(3-methylphenyl)methyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 73293241
N-[1-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-11-oxoundecyl]-methylamino]-1-phenylpropyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 172872538
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-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-1-phenylpropyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 172875182
6,6-dimethyl-N-[1-[(1-oxothian-4-yl)-pyridin-3-ylmethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 90036819
1-[3-(dimethylamino)-1-(3-methylphenyl)propyl]pyrazol-4-amine;N-[1-[3-(dimethylamino)-1-(3-methylphenyl)propyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide;6,6-dimethyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid
CID 160942325

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-[ethyl(sulfino)amino]-1-phenylpropyl]pyrazol-4-yl]carbamoyl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole?
The IUPAC name of 3-[[1-[3-[ethyl(sulfino)amino]-1-phenylpropyl]pyrazol-4-yl]carbamoyl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole (CID 122669350) is 3-[[1-[3-[ethyl(sulfino)amino]-1-phenylpropyl]pyrazol-4-yl]carbamoyl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole.
What is the SMILES notation for 3-[[1-[3-[ethyl(sulfino)amino]-1-phenylpropyl]pyrazol-4-yl]carbamoyl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole?
The canonical SMILES for 3-[[1-[3-[ethyl(sulfino)amino]-1-phenylpropyl]pyrazol-4-yl]carbamoyl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole is CCN(CCC(c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1)S(=O)O.
What is the InChIKey of 3-[[1-[3-[ethyl(sulfino)amino]-1-phenylpropyl]pyrazol-4-yl]carbamoyl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole?
The InChIKey is CZALYPODJDGYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3S/c1-4-29(34(32)33)13-11-21(17-8-6-5-7-9-17)30-16-18(15-25-30)26-23(31)22-19-10-12-24(2,3)14-20(19)27-28-22/h5-9,15-16,21H,4,10-14H2,1-3H3,(H,26,31)(H,27,28)(H,32,33).
What are the key properties of 3-[[1-[3-[ethyl(sulfino)amino]-1-phenylpropyl]pyrazol-4-yl]carbamoyl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole?
3-[[1-[3-[ethyl(sulfino)amino]-1-phenylpropyl]pyrazol-4-yl]carbamoyl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole has a molecular weight of 484.63 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-[ethyl(sulfino)amino]-1-phenylpropyl]pyrazol-4-yl]carbamoyl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole is sourced from PubChem (CID 122669350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).