1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]urea

C25H28N6O2 — CID 71456058

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]urea
SMILESCOc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)n[nH]2)cc1
InChIInChI=1S/C25H28N6O2/c1-16-6-10-18(11-7-16)31-23(15-21(30-31)25(2,3)4)27-24(32)26-22-14-20(28-29-22)17-8-12-19(33-5)13-9-17/h6-15H,1-5H3,(H3,26,27,28,29,32)
InChIKeyMEQXGXGOGMJMSK-UHFFFAOYSA-N
MW444.54 g/mol
LogP5.52
Rot. Bonds5

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]urea (PubChem CID 71456058) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]urea
PubChem CID71456058
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]urea
SMILESCOc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)n[nH]2)cc1
InChIInChI=1S/C25H28N6O2/c1-16-6-10-18(11-7-16)31-23(15-21(30-31)25(2,3)4)27-24(32)26-22-14-20(28-29-22)17-8-12-19(33-5)13-9-17/h6-15H,1-5H3,(H3,26,27,28,29,32)
InChIKeyMEQXGXGOGMJMSK-UHFFFAOYSA-N
XLogP5.52
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-(4-methoxyphenyl)-1H-pyrazol-3-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]urea (CID 71456058) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]urea is COc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)n[nH]2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]urea?
The InChIKey is MEQXGXGOGMJMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-16-6-10-18(11-7-16)31-23(15-21(30-31)25(2,3)4)27-24(32)26-22-14-20(28-29-22)17-8-12-19(33-5)13-9-17/h6-15H,1-5H3,(H3,26,27,28,29,32).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]urea has a molecular weight of 444.54 g/mol, XLogP of 5.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]urea is sourced from PubChem (CID 71456058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).