1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(pyrrolidine-1-carbonyl)-1H-indol-7-yl]urea

C28H32N6O2 — CID 71450722

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(pyrrolidine-1-carbonyl)-1H-indol-7-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3cc(C(=O)N4CCCC4)[nH]c23)cc1
InChIInChI=1S/C28H32N6O2/c1-18-10-12-20(13-11-18)34-24(17-23(32-34)28(2,3)4)31-27(36)30-21-9-7-8-19-16-22(29-25(19)21)26(35)33-14-5-6-15-33/h7-13,16-17,29H,5-6,14-15H2,1-4H3,(H2,30,31,36)
InChIKeyWJAXKYGJMHFGJA-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.84
Rot. Bonds4

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(pyrrolidine-1-carbonyl)-1H-indol-7-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(pyrrolidine-1-carbonyl)-1H-indol-7-yl]urea (PubChem CID 71450722) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(pyrrolidine-1-carbonyl)-1H-indol-7-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(pyrrolidine-1-carbonyl)-1H-indol-7-yl]urea
PubChem CID71450722
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(pyrrolidine-1-carbonyl)-1H-indol-7-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3cc(C(=O)N4CCCC4)[nH]c23)cc1
InChIInChI=1S/C28H32N6O2/c1-18-10-12-20(13-11-18)34-24(17-23(32-34)28(2,3)4)31-27(36)30-21-9-7-8-19-16-22(29-25(19)21)26(35)33-14-5-6-15-33/h7-13,16-17,29H,5-6,14-15H2,1-4H3,(H2,30,31,36)
InChIKeyWJAXKYGJMHFGJA-UHFFFAOYSA-N
XLogP5.84
TPSA95.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

7-({[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]carbamoyl}amino)-N-(Propan-2-Yl)-1h-Indole-2-Carboxamide
CID 70678492
7-acetamido-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-indole-2-carboxamide
CID 155671004
6-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-N-methyl-2-phenyl-3H-benzimidazole-5-carboxamide
CID 165415144
7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-ethoxypropyl)-1H-indole-2-carboxamide
CID 71452514
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(2,7-diazaspiro[4.4]nonane-2-carbonyl)-1H-indol-7-yl]urea
CID 71454271
7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-(3-chlorophenyl)-1H-indole-2-carboxamide
CID 71454308
7-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-N-methyl-N-(2-pyridin-2-ylethyl)-1H-indole-2-carboxamide
CID 71457834
5-[5-amino-4-(1H-indole-2-carbonyl)pyrazol-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 134144799
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-1H-indazole-3-carboxamide
CID 11451593
2-[(2-Ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]butyl]benzimidazole-5-carboxamide
CID 141718375
US10807952, Cmp No. 10
CID 135221604
ECE Inhibitor, 7
CID 44403638

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(pyrrolidine-1-carbonyl)-1H-indol-7-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(pyrrolidine-1-carbonyl)-1H-indol-7-yl]urea (CID 71450722) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(pyrrolidine-1-carbonyl)-1H-indol-7-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(pyrrolidine-1-carbonyl)-1H-indol-7-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(pyrrolidine-1-carbonyl)-1H-indol-7-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3cc(C(=O)N4CCCC4)[nH]c23)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(pyrrolidine-1-carbonyl)-1H-indol-7-yl]urea?
The InChIKey is WJAXKYGJMHFGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-18-10-12-20(13-11-18)34-24(17-23(32-34)28(2,3)4)31-27(36)30-21-9-7-8-19-16-22(29-25(19)21)26(35)33-14-5-6-15-33/h7-13,16-17,29H,5-6,14-15H2,1-4H3,(H2,30,31,36).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(pyrrolidine-1-carbonyl)-1H-indol-7-yl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(pyrrolidine-1-carbonyl)-1H-indol-7-yl]urea has a molecular weight of 484.60 g/mol, XLogP of 5.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(pyrrolidine-1-carbonyl)-1H-indol-7-yl]urea is sourced from PubChem (CID 71450722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).