1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C44H58N10O6S2 — CID 159265974

IUPAC1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCN(C)Cc1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1C1CC1.CN(C)Cc1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1C1CC1
InChIInChI=1S/2C22H29N5O3S/c2*1-26(2)13-17-12-20(24-27(17)16-9-10-16)31(29,30)25-22(28)23-21-18-7-3-5-14(18)11-15-6-4-8-19(15)21/h2*11-12,16H,3-10,13H2,1-2H3,(H2,23,25,28)
InChIKeyKXCJYRUSYPIGHL-UHFFFAOYSA-N
MW887.15 g/mol
LogP5.53
Rot. Bonds12

About 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 159265974) has the molecular formula C44H58N10O6S2 and a molecular weight of 887.15 g/mol. Its IUPAC name is 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID159265974
Molecular FormulaC44H58N10O6S2
Molecular Weight887.15 g/mol
Exact Mass886.40
IUPAC Name1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCN(C)Cc1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1C1CC1.CN(C)Cc1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1C1CC1
InChIInChI=1S/2C22H29N5O3S/c2*1-26(2)13-17-12-20(24-27(17)16-9-10-16)31(29,30)25-22(28)23-21-18-7-3-5-14(18)11-15-6-4-8-19(15)21/h2*11-12,16H,3-10,13H2,1-2H3,(H2,23,25,28)
InChIKeyKXCJYRUSYPIGHL-UHFFFAOYSA-N
XLogP5.53
TPSA192.66 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.15
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

CID 175825031
CID 175825031
1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[5-[[ethyl(methyl)amino]methyl]-1-methylpyrazol-3-yl]sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-[[methyl(propan-2-yl)amino]methyl]pyrazol-3-yl]sulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-methyl-5-[[methyl(propan-2-yl)amino]methyl]pyrazol-3-yl]sulfonylurea
CID 161225114
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(6-methylpyrazin-2-yl)sulfonylurea
CID 137404473
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide
CID 137499517
CID 175753183
CID 175753183
CID 175710616
CID 175710616
1-[6-(dimethylamino)pyridazin-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137403949
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(3-hydroxycyclobutyl)pyrazol-3-yl]sulfonylurea
CID 142588049
CID 175825067
CID 175825067
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-methylpyrimidin-4-yl)sulfonylurea
CID 137403435
5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazole-3-sulfonamide;1-[5-[1-(azetidin-1-yl)ethyl]-1-cyclopropylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate
CID 161229298
5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazole-3-sulfonamide;1-[5-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1,2,3,5,6,7-hexahydro-s-indacen-4-yl cyanate
CID 158130576

Frequently Asked Questions

What is the IUPAC name of 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 159265974) is 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CN(C)Cc1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1C1CC1.CN(C)Cc1cc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)nn1C1CC1.
What is the InChIKey of 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is KXCJYRUSYPIGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H29N5O3S/c2*1-26(2)13-17-12-20(24-27(17)16-9-10-16)31(29,30)25-22(28)23-21-18-7-3-5-14(18)11-15-6-4-8-19(15)21/h2*11-12,16H,3-10,13H2,1-2H3,(H2,23,25,28).
What are the key properties of 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 887.15 g/mol, XLogP of 5.53, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-cyclopropyl-5-[(dimethylamino)methyl]pyrazol-3-yl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 159265974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).