1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(methylcarbamoylamino)-4-pyridinyl]ethoxy]naphthalen-1-yl]urea

C34H37N7O3 — CID 45254577

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(methylcarbamoylamino)-4-pyridinyl]ethoxy]naphthalen-1-yl]urea
SMILESCNC(=O)Nc1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIInChI=1S/C34H37N7O3/c1-22-10-12-24(13-11-22)41-31(21-29(40-41)34(2,3)4)39-33(43)37-27-14-15-28(26-9-7-6-8-25(26)27)44-19-17-23-16-18-36-30(20-23)38-32(42)35-5/h6-16,18,20-21H,17,19H2,1-5H3,(H2,37,39,43)(H2,35,36,38,42)
InChIKeyATSRNUWJDQUCNU-UHFFFAOYSA-N
MW591.72 g/mol
LogP7.04
Rot. Bonds8

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(methylcarbamoylamino)-4-pyridinyl]ethoxy]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(methylcarbamoylamino)-4-pyridinyl]ethoxy]naphthalen-1-yl]urea (PubChem CID 45254577) has the molecular formula C34H37N7O3 and a molecular weight of 591.72 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(methylcarbamoylamino)-4-pyridinyl]ethoxy]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(methylcarbamoylamino)-4-pyridinyl]ethoxy]naphthalen-1-yl]urea
PubChem CID45254577
Molecular FormulaC34H37N7O3
Molecular Weight591.72 g/mol
Exact Mass591.30
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(methylcarbamoylamino)-4-pyridinyl]ethoxy]naphthalen-1-yl]urea
SMILESCNC(=O)Nc1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIInChI=1S/C34H37N7O3/c1-22-10-12-24(13-11-22)41-31(21-29(40-41)34(2,3)4)39-33(43)37-27-14-15-28(26-9-7-6-8-25(26)27)44-19-17-23-16-18-36-30(20-23)38-32(42)35-5/h6-16,18,20-21H,17,19H2,1-5H3,(H2,37,39,43)(H2,35,36,38,42)
InChIKeyATSRNUWJDQUCNU-UHFFFAOYSA-N
XLogP7.04
TPSA122.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.72
LogP ≤ 57.04
H-Bond Donors ≤ 54
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-[2-(methylcarbamoylamino)-4-pyridinyl]ethoxy]naphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(methylcarbamoylamino)-4-pyridinyl]ethoxy]naphthalen-1-yl]urea (CID 45254577) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(methylcarbamoylamino)-4-pyridinyl]ethoxy]naphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(methylcarbamoylamino)-4-pyridinyl]ethoxy]naphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(methylcarbamoylamino)-4-pyridinyl]ethoxy]naphthalen-1-yl]urea is CNC(=O)Nc1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(methylcarbamoylamino)-4-pyridinyl]ethoxy]naphthalen-1-yl]urea?
The InChIKey is ATSRNUWJDQUCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O3/c1-22-10-12-24(13-11-22)41-31(21-29(40-41)34(2,3)4)39-33(43)37-27-14-15-28(26-9-7-6-8-25(26)27)44-19-17-23-16-18-36-30(20-23)38-32(42)35-5/h6-16,18,20-21H,17,19H2,1-5H3,(H2,37,39,43)(H2,35,36,38,42).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(methylcarbamoylamino)-4-pyridinyl]ethoxy]naphthalen-1-yl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[2-(methylcarbamoylamino)-4-pyridinyl]ethoxy]naphthalen-1-yl]urea has a molecular weight of 591.72 g/mol, XLogP of 7.04, 8 rotatable bonds, 4 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-[2-(methylcarbamoylamino)-4-pyridinyl]ethoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 45254577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).