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

C31H38N6O2 — CID 11731102

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCNCC3)c3ccccc23)cc1
InChIInChI=1S/C31H38N6O2/c1-22-9-11-23(12-10-22)37-29(21-28(35-37)31(2,3)4)34-30(38)33-26-13-14-27(25-8-6-5-7-24(25)26)39-20-19-36-17-15-32-16-18-36/h5-14,21,32H,15-20H2,1-4H3,(H2,33,34,38)
InChIKeyVLIPVZYNIVEZLO-UHFFFAOYSA-N
MW526.69 g/mol
LogP5.56
Rot. Bonds7

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]urea (PubChem CID 11731102) has the molecular formula C31H38N6O2 and a molecular weight of 526.69 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]urea
PubChem CID11731102
Molecular FormulaC31H38N6O2
Molecular Weight526.69 g/mol
Exact Mass526.31
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCNCC3)c3ccccc23)cc1
InChIInChI=1S/C31H38N6O2/c1-22-9-11-23(12-10-22)37-29(21-28(35-37)31(2,3)4)34-30(38)33-26-13-14-27(25-8-6-5-7-24(25)26)39-20-19-36-17-15-32-16-18-36/h5-14,21,32H,15-20H2,1-4H3,(H2,33,34,38)
InChIKeyVLIPVZYNIVEZLO-UHFFFAOYSA-N
XLogP5.56
TPSA83.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-chloroacetamide;N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-pyrrolidin-1-ylacetamide;pyrrolidine
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CID 160568395
CID 160568395
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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-piperazin-1-ylethoxy)naphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]urea (CID 11731102) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCNCC3)c3ccccc23)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]urea?
The InChIKey is VLIPVZYNIVEZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O2/c1-22-9-11-23(12-10-22)37-29(21-28(35-37)31(2,3)4)34-30(38)33-26-13-14-27(25-8-6-5-7-24(25)26)39-20-19-36-17-15-32-16-18-36/h5-14,21,32H,15-20H2,1-4H3,(H2,33,34,38).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]urea has a molecular weight of 526.69 g/mol, XLogP of 5.56, 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-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]urea is sourced from PubChem (CID 11731102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).