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

C31H31N5O2S — CID 70917349

IUPAC1-[3-tert-butyl-1-(4-sulfanylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(OCCc3ccncc3)c3ccccc23)n(-c2ccc(S)cc2)n1
InChIInChI=1S/C31H31N5O2S/c1-31(2,3)28-20-29(36(35-28)22-8-10-23(39)11-9-22)34-30(37)33-26-12-13-27(25-7-5-4-6-24(25)26)38-19-16-21-14-17-32-18-15-21/h4-15,17-18,20,39H,16,19H2,1-3H3,(H2,33,34,37)
InChIKeyZJNOQXVHVXRHNX-UHFFFAOYSA-N
MW537.69 g/mol
LogP7.27
Rot. Bonds7

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

1-[3-tert-butyl-1-(4-sulfanylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea (PubChem CID 70917349) has the molecular formula C31H31N5O2S and a molecular weight of 537.69 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-sulfanylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-sulfanylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea
PubChem CID70917349
Molecular FormulaC31H31N5O2S
Molecular Weight537.69 g/mol
Exact Mass537.22
IUPAC Name1-[3-tert-butyl-1-(4-sulfanylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(OCCc3ccncc3)c3ccccc23)n(-c2ccc(S)cc2)n1
InChIInChI=1S/C31H31N5O2S/c1-31(2,3)28-20-29(36(35-28)22-8-10-23(39)11-9-22)34-30(37)33-26-12-13-27(25-7-5-4-6-24(25)26)38-19-16-21-14-17-32-18-15-21/h4-15,17-18,20,39H,16,19H2,1-3H3,(H2,33,34,37)
InChIKeyZJNOQXVHVXRHNX-UHFFFAOYSA-N
XLogP7.27
TPSA81.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-tert-butyl-1-[4-[(3,5-dioxo-1,2,4-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea
CID 58760646
1-[3-tert-butyl-1-[4-[(3-methyl-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea
CID 142921239
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(3-pyridin-3-ylpropoxy)naphthalen-1-yl]urea
CID 91571219
4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]-N,N-bis[2-(methylamino)-2-oxoethyl]benzamide;4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)phenyl]carbamoylamino]pyrazol-1-yl]-N,N-bis[2-(methylamino)-2-oxoethyl]benzamide;4-[3-tert-butyl-5-[[4-(2-pyridin-4-ylethoxy)phenyl]carbamoylamino]pyrazol-1-yl]-N,N-bis[2-(methylamino)-2-oxoethyl]benzamide
CID 159151646
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(1-oxothiophen-3-yl)ethoxy]naphthalen-1-yl]urea
CID 15959476
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]urea
CID 11731102
1-[4-[(2-amino-4-pyridinyl)methoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea
CID 163654484
1-[3-tert-butyl-1-[4-(ethoxysulfonimidoyl)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea;1-[3-tert-butyl-1-[4-(ethoxysulfonimidoyl)phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;1-[3-tert-butyl-1-[4-(ethoxysulfonimidoyl)phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea
CID 159629684
1-[3-tert-butyl-1-[3-(phenylsulfamoyl)phenyl]pyrazol-5-yl]-3-[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]urea
CID 25131974
1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea
CID 154450922
N-[[4-[3-tert-butyl-5-[[4-(2-pyridin-3-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]methyl]-4,6,8-trimethyl-7,9-dioxo-8-azatricyclo[4.3.1.01,3]decane-4-carboxamide
CID 149062372
N-[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetamide
CID 11731461

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-sulfanylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-sulfanylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea (CID 70917349) is 1-[3-tert-butyl-1-(4-sulfanylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-sulfanylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-sulfanylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCc3ccncc3)c3ccccc23)n(-c2ccc(S)cc2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-sulfanylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea?
The InChIKey is ZJNOQXVHVXRHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2S/c1-31(2,3)28-20-29(36(35-28)22-8-10-23(39)11-9-22)34-30(37)33-26-12-13-27(25-7-5-4-6-24(25)26)38-19-16-21-14-17-32-18-15-21/h4-15,17-18,20,39H,16,19H2,1-3H3,(H2,33,34,37).
What are the key properties of 1-[3-tert-butyl-1-(4-sulfanylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea?
1-[3-tert-butyl-1-(4-sulfanylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea has a molecular weight of 537.69 g/mol, XLogP of 7.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-sulfanylphenyl)pyrazol-5-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea is sourced from PubChem (CID 70917349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).