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

C32H33N5O2 — CID 11103319

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3cccnc3)c3ccccc23)cc1
InChIInChI=1S/C32H33N5O2/c1-22-11-13-24(14-12-22)37-30(20-29(36-37)32(2,3)4)35-31(38)34-27-15-16-28(26-10-6-5-9-25(26)27)39-19-17-23-8-7-18-33-21-23/h5-16,18,20-21H,17,19H2,1-4H3,(H2,34,35,38)
InChIKeyPQRNFUISVXRWPF-UHFFFAOYSA-N
MW519.65 g/mol
LogP7.29
Rot. Bonds7

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea (PubChem CID 11103319) has the molecular formula C32H33N5O2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea
PubChem CID11103319
Molecular FormulaC32H33N5O2
Molecular Weight519.65 g/mol
Exact Mass519.26
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3cccnc3)c3ccccc23)cc1
InChIInChI=1S/C32H33N5O2/c1-22-11-13-24(14-12-22)37-30(20-29(36-37)32(2,3)4)35-31(38)34-27-15-16-28(26-10-6-5-9-25(26)27)39-19-17-23-8-7-18-33-21-23/h5-16,18,20-21H,17,19H2,1-4H3,(H2,34,35,38)
InChIKeyPQRNFUISVXRWPF-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-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea (CID 11103319) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3cccnc3)c3ccccc23)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea?
The InChIKey is PQRNFUISVXRWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O2/c1-22-11-13-24(14-12-22)37-30(20-29(36-37)32(2,3)4)35-31(38)34-27-15-16-28(26-10-6-5-9-25(26)27)39-19-17-23-8-7-18-33-21-23/h5-16,18,20-21H,17,19H2,1-4H3,(H2,34,35,38).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-3-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-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea is sourced from PubChem (CID 11103319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).