1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(5-imidazo[1,2-a]pyridin-6-yl-1H-pyrazol-3-yl)urea

C25H26N8O — CID 71450691

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(5-imidazo[1,2-a]pyridin-6-yl-1H-pyrazol-3-yl)urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc4nccn4c3)[nH]n2)cc1
InChIInChI=1S/C25H26N8O/c1-16-5-8-18(9-6-16)33-23(14-20(31-33)25(2,3)4)28-24(34)27-21-13-19(29-30-21)17-7-10-22-26-11-12-32(22)15-17/h5-15H,1-4H3,(H3,27,28,29,30,34)
InChIKeyRNIUJCMMWSKQLR-UHFFFAOYSA-N
MW454.54 g/mol
LogP5.16
Rot. Bonds4

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(5-imidazo[1,2-a]pyridin-6-yl-1H-pyrazol-3-yl)urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(5-imidazo[1,2-a]pyridin-6-yl-1H-pyrazol-3-yl)urea (PubChem CID 71450691) has the molecular formula C25H26N8O and a molecular weight of 454.54 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(5-imidazo[1,2-a]pyridin-6-yl-1H-pyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(5-imidazo[1,2-a]pyridin-6-yl-1H-pyrazol-3-yl)urea
PubChem CID71450691
Molecular FormulaC25H26N8O
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(5-imidazo[1,2-a]pyridin-6-yl-1H-pyrazol-3-yl)urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc4nccn4c3)[nH]n2)cc1
InChIInChI=1S/C25H26N8O/c1-16-5-8-18(9-6-16)33-23(14-20(31-33)25(2,3)4)28-24(34)27-21-13-19(29-30-21)17-7-10-22-26-11-12-32(22)15-17/h5-15H,1-4H3,(H3,27,28,29,30,34)
InChIKeyRNIUJCMMWSKQLR-UHFFFAOYSA-N
XLogP5.16
TPSA104.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.54
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(5-imidazo[1,2-a]pyridin-6-yl-1H-pyrazol-3-yl)urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(5-imidazo[1,2-a]pyridin-6-yl-1H-pyrazol-3-yl)urea (CID 71450691) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(5-imidazo[1,2-a]pyridin-6-yl-1H-pyrazol-3-yl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(5-imidazo[1,2-a]pyridin-6-yl-1H-pyrazol-3-yl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(5-imidazo[1,2-a]pyridin-6-yl-1H-pyrazol-3-yl)urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc4nccn4c3)[nH]n2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(5-imidazo[1,2-a]pyridin-6-yl-1H-pyrazol-3-yl)urea?
The InChIKey is RNIUJCMMWSKQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O/c1-16-5-8-18(9-6-16)33-23(14-20(31-33)25(2,3)4)28-24(34)27-21-13-19(29-30-21)17-7-10-22-26-11-12-32(22)15-17/h5-15H,1-4H3,(H3,27,28,29,30,34).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(5-imidazo[1,2-a]pyridin-6-yl-1H-pyrazol-3-yl)urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(5-imidazo[1,2-a]pyridin-6-yl-1H-pyrazol-3-yl)urea has a molecular weight of 454.54 g/mol, XLogP of 5.16, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(5-imidazo[1,2-a]pyridin-6-yl-1H-pyrazol-3-yl)urea is sourced from PubChem (CID 71450691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).