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

C32H33N5O2 — CID 154450922

IUPAC1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea
SMILESCc1cc(C(C)(C)C)ccc1-n1nccc1NC(=O)Nc1ccc(OCCc2ccncc2)c2ccccc12
InChIInChI=1S/C32H33N5O2/c1-22-21-24(32(2,3)4)9-11-28(22)37-30(15-19-34-37)36-31(38)35-27-10-12-29(26-8-6-5-7-25(26)27)39-20-16-23-13-17-33-18-14-23/h5-15,17-19,21H,16,20H2,1-4H3,(H2,35,36,38)
InChIKeyALPRJFKYFXDNSL-UHFFFAOYSA-N
MW519.65 g/mol
LogP7.29
Rot. Bonds7

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

1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea (PubChem CID 154450922) has the molecular formula C32H33N5O2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea
PubChem CID154450922
Molecular FormulaC32H33N5O2
Molecular Weight519.65 g/mol
Exact Mass519.26
IUPAC Name1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea
SMILESCc1cc(C(C)(C)C)ccc1-n1nccc1NC(=O)Nc1ccc(OCCc2ccncc2)c2ccccc12
InChIInChI=1S/C32H33N5O2/c1-22-21-24(32(2,3)4)9-11-28(22)37-30(15-19-34-37)36-31(38)35-27-10-12-29(26-8-6-5-7-25(26)27)39-20-16-23-13-17-33-18-14-23/h5-15,17-19,21H,16,20H2,1-4H3,(H2,35,36,38)
InChIKeyALPRJFKYFXDNSL-UHFFFAOYSA-N
XLogP7.29
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea?
The IUPAC name of 1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea (CID 154450922) is 1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea.
What is the SMILES notation for 1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea?
The canonical SMILES for 1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea is Cc1cc(C(C)(C)C)ccc1-n1nccc1NC(=O)Nc1ccc(OCCc2ccncc2)c2ccccc12.
What is the InChIKey of 1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea?
The InChIKey is ALPRJFKYFXDNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O2/c1-22-21-24(32(2,3)4)9-11-28(22)37-30(15-19-34-37)36-31(38)35-27-10-12-29(26-8-6-5-7-25(26)27)39-20-16-23-13-17-33-18-14-23/h5-15,17-19,21H,16,20H2,1-4H3,(H2,35,36,38).
What are the key properties of 1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea?
1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea has a molecular weight of 519.65 g/mol, XLogP of 7.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea is sourced from PubChem (CID 154450922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).