1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-(pyridin-3-ylmethyl)naphthalen-1-yl]urea

C30H29N5O — CID 58011007

IUPAC1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-(pyridin-3-ylmethyl)naphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cc3cccnc3)c3ccccc23)n(-c2ccccc2)n1
InChIInChI=1S/C30H29N5O/c1-30(2,3)27-19-28(35(34-27)23-11-5-4-6-12-23)33-29(36)32-26-16-15-22(18-21-10-9-17-31-20-21)24-13-7-8-14-25(24)26/h4-17,19-20H,18H2,1-3H3,(H2,32,33,36)
InChIKeyPELCLVQIKVAZKX-UHFFFAOYSA-N
MW475.60 g/mol
LogP6.95
Rot. Bonds5

About 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-(pyridin-3-ylmethyl)naphthalen-1-yl]urea

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-(pyridin-3-ylmethyl)naphthalen-1-yl]urea (PubChem CID 58011007) has the molecular formula C30H29N5O and a molecular weight of 475.60 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-(pyridin-3-ylmethyl)naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-(pyridin-3-ylmethyl)naphthalen-1-yl]urea
PubChem CID58011007
Molecular FormulaC30H29N5O
Molecular Weight475.60 g/mol
Exact Mass475.24
IUPAC Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-(pyridin-3-ylmethyl)naphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cc3cccnc3)c3ccccc23)n(-c2ccccc2)n1
InChIInChI=1S/C30H29N5O/c1-30(2,3)27-19-28(35(34-27)23-11-5-4-6-12-23)33-29(36)32-26-16-15-22(18-21-10-9-17-31-20-21)24-13-7-8-14-25(24)26/h4-17,19-20H,18H2,1-3H3,(H2,32,33,36)
InChIKeyPELCLVQIKVAZKX-UHFFFAOYSA-N
XLogP6.95
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]naphthalen-1-yl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-(pyridin-3-ylmethyl)naphthalen-1-yl]urea?
The IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-(pyridin-3-ylmethyl)naphthalen-1-yl]urea (CID 58011007) is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-(pyridin-3-ylmethyl)naphthalen-1-yl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-(pyridin-3-ylmethyl)naphthalen-1-yl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-(pyridin-3-ylmethyl)naphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Cc3cccnc3)c3ccccc23)n(-c2ccccc2)n1.
What is the InChIKey of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-(pyridin-3-ylmethyl)naphthalen-1-yl]urea?
The InChIKey is PELCLVQIKVAZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O/c1-30(2,3)27-19-28(35(34-27)23-11-5-4-6-12-23)33-29(36)32-26-16-15-22(18-21-10-9-17-31-20-21)24-13-7-8-14-25(24)26/h4-17,19-20H,18H2,1-3H3,(H2,32,33,36).
What are the key properties of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-(pyridin-3-ylmethyl)naphthalen-1-yl]urea?
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-(pyridin-3-ylmethyl)naphthalen-1-yl]urea has a molecular weight of 475.60 g/mol, XLogP of 6.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-(pyridin-3-ylmethyl)naphthalen-1-yl]urea is sourced from PubChem (CID 58011007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).