1-[amino-[3-(2-hydroxypropan-2-yl)-5-methyl-2-phenyl-1H-pyrazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C26H33N5O3S — CID 142522767

IUPAC1-[amino-[3-(2-hydroxypropan-2-yl)-5-methyl-2-phenyl-1H-pyrazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC(C)(O)C1=CC(C)(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)NN1c1ccccc1
InChIInChI=1S/C26H33N5O3S/c1-25(2,33)22-16-26(3,30-31(22)19-11-5-4-6-12-19)35(27,34)29-24(32)28-23-20-13-7-9-17(20)15-18-10-8-14-21(18)23/h4-6,11-12,15-16,30,33H,7-10,13-14H2,1-3H3,(H3,27,28,29,32,34)
InChIKeyFPMSBRCCCNKYNZ-UHFFFAOYSA-N
MW495.65 g/mol
LogP3.93
Rot. Bonds4

About 1-[amino-[3-(2-hydroxypropan-2-yl)-5-methyl-2-phenyl-1H-pyrazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[amino-[3-(2-hydroxypropan-2-yl)-5-methyl-2-phenyl-1H-pyrazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 142522767) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is 1-[amino-[3-(2-hydroxypropan-2-yl)-5-methyl-2-phenyl-1H-pyrazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[amino-[3-(2-hydroxypropan-2-yl)-5-methyl-2-phenyl-1H-pyrazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID142522767
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC Name1-[amino-[3-(2-hydroxypropan-2-yl)-5-methyl-2-phenyl-1H-pyrazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC(C)(O)C1=CC(C)(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)NN1c1ccccc1
InChIInChI=1S/C26H33N5O3S/c1-25(2,33)22-16-26(3,30-31(22)19-11-5-4-6-12-19)35(27,34)29-24(32)28-23-20-13-7-9-17(20)15-18-10-8-14-21(18)23/h4-6,11-12,15-16,30,33H,7-10,13-14H2,1-3H3,(H3,27,28,29,32,34)
InChIKeyFPMSBRCCCNKYNZ-UHFFFAOYSA-N
XLogP3.93
TPSA120.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[amino-[3-(2-hydroxypropan-2-yl)-5-methyl-2-phenyl-1H-pyrazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[amino-[3-(2-hydroxypropan-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137453289
1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 146603514
1-[amino-[4-(2-hydroxypropan-2-yl)-5-phenylthiophen-2-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146610710
1-[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea
CID 146571308
1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-oxazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137453321
1-[amino-(2,2-dimethyl-3,4-dihydropyrrolo[2,1-b][1,3]oxazin-8-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165370152
1-[amino-(2-tert-butyl-1,3-thiazol-5-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 167348293
1-[amino-[3-(hydroxymethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146570547
1-[amino-(1-ethylpyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 146612068
1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienyl)urea
CID 137453275
1-[amino-[4-(azetidin-2-yl)phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146571021
1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 165369851

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[3-(2-hydroxypropan-2-yl)-5-methyl-2-phenyl-1H-pyrazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[amino-[3-(2-hydroxypropan-2-yl)-5-methyl-2-phenyl-1H-pyrazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 142522767) is 1-[amino-[3-(2-hydroxypropan-2-yl)-5-methyl-2-phenyl-1H-pyrazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[amino-[3-(2-hydroxypropan-2-yl)-5-methyl-2-phenyl-1H-pyrazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[amino-[3-(2-hydroxypropan-2-yl)-5-methyl-2-phenyl-1H-pyrazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CC(C)(O)C1=CC(C)(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)NN1c1ccccc1.
What is the InChIKey of 1-[amino-[3-(2-hydroxypropan-2-yl)-5-methyl-2-phenyl-1H-pyrazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is FPMSBRCCCNKYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-25(2,33)22-16-26(3,30-31(22)19-11-5-4-6-12-19)35(27,34)29-24(32)28-23-20-13-7-9-17(20)15-18-10-8-14-21(18)23/h4-6,11-12,15-16,30,33H,7-10,13-14H2,1-3H3,(H3,27,28,29,32,34).
What are the key properties of 1-[amino-[3-(2-hydroxypropan-2-yl)-5-methyl-2-phenyl-1H-pyrazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[amino-[3-(2-hydroxypropan-2-yl)-5-methyl-2-phenyl-1H-pyrazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 495.65 g/mol, XLogP of 3.93, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[3-(2-hydroxypropan-2-yl)-5-methyl-2-phenyl-1H-pyrazol-5-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 142522767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).