1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(dimethylamino)methyl]phenyl]naphthalen-1-yl]urea

C34H37N5O — CID 11548274

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(dimethylamino)methyl]phenyl]naphthalen-1-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(CN(C)C)cc3)c3ccccc23)cc1
InChIInChI=1S/C34H37N5O/c1-23-11-17-26(18-12-23)39-32(21-31(37-39)34(2,3)4)36-33(40)35-30-20-19-27(28-9-7-8-10-29(28)30)25-15-13-24(14-16-25)22-38(5)6/h7-21H,22H2,1-6H3,(H2,35,36,40)
InChIKeyBSQWOONHGXKYPN-UHFFFAOYSA-N
MW531.70 g/mol
LogP8.00
Rot. Bonds6

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(dimethylamino)methyl]phenyl]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(dimethylamino)methyl]phenyl]naphthalen-1-yl]urea (PubChem CID 11548274) has the molecular formula C34H37N5O and a molecular weight of 531.70 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(dimethylamino)methyl]phenyl]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(dimethylamino)methyl]phenyl]naphthalen-1-yl]urea
PubChem CID11548274
Molecular FormulaC34H37N5O
Molecular Weight531.70 g/mol
Exact Mass531.30
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(dimethylamino)methyl]phenyl]naphthalen-1-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(CN(C)C)cc3)c3ccccc23)cc1
InChIInChI=1S/C34H37N5O/c1-23-11-17-26(18-12-23)39-32(21-31(37-39)34(2,3)4)36-33(40)35-30-20-19-27(28-9-7-8-10-29(28)30)25-15-13-24(14-16-25)22-38(5)6/h7-21H,22H2,1-6H3,(H2,35,36,40)
InChIKeyBSQWOONHGXKYPN-UHFFFAOYSA-N
XLogP8.00
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-naphthalen-1-ylurea
CID 23646852
1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 25174101
1-(3-tert-Butyl-1-(3-nitrophenyl)-1H-pyrazol-5-yl)-3-(naphthalen-1-yl)urea
CID 25210519
1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[5-(morpholin-4-ylmethyl)-2-pyridinyl]naphthalen-1-yl]urea
CID 9808231
1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[4-(3-morpholin-4-yl-propyl)-naphthalen-1-yl]-urea
CID 9871518
1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]urea
CID 9916130
1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(4-morpholin-4-ylphenyl)naphthalen-1-yl]urea
CID 10196566
1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[3-(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]urea
CID 10289843
1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(2-morpholin-4-ylethyl)phenyl]naphthalen-1-yl]urea
CID 10289929
2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenyl)acetamide
CID 21867310
1-(3-tert-butyl-1-(3-((4,4-dimethyl-3,5-dioxopyrazolidin-1-yl)methyl)phenyl)-1H-pyrazol-5-yl)-3-(naphthalen-1-yl)urea
CID 21867319
1-(3-tert-butyl-1-(3-((1-methyl-3,5-dioxo-1,2,4-triazolidin-4-yl)methyl)phenyl)-1H-pyrazol-5-yl)-3-(naphthalen-1-yl)urea
CID 21867330

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(dimethylamino)methyl]phenyl]naphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(dimethylamino)methyl]phenyl]naphthalen-1-yl]urea (CID 11548274) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(dimethylamino)methyl]phenyl]naphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(dimethylamino)methyl]phenyl]naphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(dimethylamino)methyl]phenyl]naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(CN(C)C)cc3)c3ccccc23)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(dimethylamino)methyl]phenyl]naphthalen-1-yl]urea?
The InChIKey is BSQWOONHGXKYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O/c1-23-11-17-26(18-12-23)39-32(21-31(37-39)34(2,3)4)36-33(40)35-30-20-19-27(28-9-7-8-10-29(28)30)25-15-13-24(14-16-25)22-38(5)6/h7-21H,22H2,1-6H3,(H2,35,36,40).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(dimethylamino)methyl]phenyl]naphthalen-1-yl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(dimethylamino)methyl]phenyl]naphthalen-1-yl]urea has a molecular weight of 531.70 g/mol, XLogP of 8.00, 6 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-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-[(dimethylamino)methyl]phenyl]naphthalen-1-yl]urea is sourced from PubChem (CID 11548274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).