1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxy-2-methylphenyl)-1H-pyrazol-3-yl]urea

C26H30N6O2 — CID 70678491

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxy-2-methylphenyl)-1H-pyrazol-3-yl]urea
SMILESCOc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)n[nH]2)c(C)c1
InChIInChI=1S/C26H30N6O2/c1-16-7-9-18(10-8-16)32-24(15-22(31-32)26(3,4)5)28-25(33)27-23-14-21(29-30-23)20-12-11-19(34-6)13-17(20)2/h7-15H,1-6H3,(H3,27,28,29,30,33)
InChIKeyLATBWIWKSPOPNK-UHFFFAOYSA-N
MW458.57 g/mol
LogP5.83
Rot. Bonds5

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxy-2-methylphenyl)-1H-pyrazol-3-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxy-2-methylphenyl)-1H-pyrazol-3-yl]urea (PubChem CID 70678491) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxy-2-methylphenyl)-1H-pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxy-2-methylphenyl)-1H-pyrazol-3-yl]urea
PubChem CID70678491
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxy-2-methylphenyl)-1H-pyrazol-3-yl]urea
SMILESCOc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)n[nH]2)c(C)c1
InChIInChI=1S/C26H30N6O2/c1-16-7-9-18(10-8-16)32-24(15-22(31-32)26(3,4)5)28-25(33)27-23-14-21(29-30-23)20-12-11-19(34-6)13-17(20)2/h7-15H,1-6H3,(H3,27,28,29,30,33)
InChIKeyLATBWIWKSPOPNK-UHFFFAOYSA-N
XLogP5.83
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 55.83
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-methoxy-2-methylphenyl)-1H-pyrazol-3-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxy-2-methylphenyl)-1H-pyrazol-3-yl]urea (CID 70678491) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxy-2-methylphenyl)-1H-pyrazol-3-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxy-2-methylphenyl)-1H-pyrazol-3-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxy-2-methylphenyl)-1H-pyrazol-3-yl]urea is COc1ccc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)n[nH]2)c(C)c1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxy-2-methylphenyl)-1H-pyrazol-3-yl]urea?
The InChIKey is LATBWIWKSPOPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-16-7-9-18(10-8-16)32-24(15-22(31-32)26(3,4)5)28-25(33)27-23-14-21(29-30-23)20-12-11-19(34-6)13-17(20)2/h7-15H,1-6H3,(H3,27,28,29,30,33).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxy-2-methylphenyl)-1H-pyrazol-3-yl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(4-methoxy-2-methylphenyl)-1H-pyrazol-3-yl]urea has a molecular weight of 458.57 g/mol, XLogP of 5.83, 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-methoxy-2-methylphenyl)-1H-pyrazol-3-yl]urea is sourced from PubChem (CID 70678491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).