1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-imidazol-1-ylethoxy)naphthalen-1-yl]urea

C30H32N6O2 — CID 10301047

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-imidazol-1-ylethoxy)naphthalen-1-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCn3ccnc3)c3ccccc23)cc1
InChIInChI=1S/C30H32N6O2/c1-21-9-11-22(12-10-21)36-28(19-27(34-36)30(2,3)4)33-29(37)32-25-13-14-26(24-8-6-5-7-23(24)25)38-18-17-35-16-15-31-20-35/h5-16,19-20H,17-18H2,1-4H3,(H2,32,33,37)
InChIKeyFJPAWJIHSPCJMR-UHFFFAOYSA-N
MW508.63 g/mol
LogP6.55
Rot. Bonds7

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-imidazol-1-ylethoxy)naphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-imidazol-1-ylethoxy)naphthalen-1-yl]urea (PubChem CID 10301047) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-imidazol-1-ylethoxy)naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-imidazol-1-ylethoxy)naphthalen-1-yl]urea
PubChem CID10301047
Molecular FormulaC30H32N6O2
Molecular Weight508.63 g/mol
Exact Mass508.26
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-imidazol-1-ylethoxy)naphthalen-1-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCn3ccnc3)c3ccccc23)cc1
InChIInChI=1S/C30H32N6O2/c1-21-9-11-22(12-10-21)36-28(19-27(34-36)30(2,3)4)33-29(37)32-25-13-14-26(24-8-6-5-7-23(24)25)38-18-17-35-16-15-31-20-35/h5-16,19-20H,17-18H2,1-4H3,(H2,32,33,37)
InChIKeyFJPAWJIHSPCJMR-UHFFFAOYSA-N
XLogP6.55
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 56.55
H-Bond Donors ≤ 52
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-[4-(2-imidazol-1-ylethoxy)naphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-imidazol-1-ylethoxy)naphthalen-1-yl]urea (CID 10301047) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-imidazol-1-ylethoxy)naphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-imidazol-1-ylethoxy)naphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-imidazol-1-ylethoxy)naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCn3ccnc3)c3ccccc23)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-imidazol-1-ylethoxy)naphthalen-1-yl]urea?
The InChIKey is FJPAWJIHSPCJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2/c1-21-9-11-22(12-10-21)36-28(19-27(34-36)30(2,3)4)33-29(37)32-25-13-14-26(24-8-6-5-7-23(24)25)38-18-17-35-16-15-31-20-35/h5-16,19-20H,17-18H2,1-4H3,(H2,32,33,37).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-imidazol-1-ylethoxy)naphthalen-1-yl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-imidazol-1-ylethoxy)naphthalen-1-yl]urea has a molecular weight of 508.63 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 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-[4-(2-imidazol-1-ylethoxy)naphthalen-1-yl]urea is sourced from PubChem (CID 10301047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).