1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea

C30H36N6O3 — CID 10896702

IUPAC1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2cccc(N)c2)n1
InChIInChI=1S/C30H36N6O3/c1-30(2,3)27-20-28(36(34-27)22-8-6-7-21(31)19-22)33-29(37)32-25-11-12-26(24-10-5-4-9-23(24)25)39-18-15-35-13-16-38-17-14-35/h4-12,19-20H,13-18,31H2,1-3H3,(H2,32,33,37)
InChIKeyCKKYQUBTMVTTRV-UHFFFAOYSA-N
MW528.66 g/mol
LogP5.26
Rot. Bonds7

About 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea

1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea (PubChem CID 10896702) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
PubChem CID10896702
Molecular FormulaC30H36N6O3
Molecular Weight528.66 g/mol
Exact Mass528.28
IUPAC Name1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2cccc(N)c2)n1
InChIInChI=1S/C30H36N6O3/c1-30(2,3)27-20-28(36(34-27)22-8-6-7-21(31)19-22)33-29(37)32-25-11-12-26(24-10-5-4-9-23(24)25)39-18-15-35-13-16-38-17-14-35/h4-12,19-20H,13-18,31H2,1-3H3,(H2,32,33,37)
InChIKeyCKKYQUBTMVTTRV-UHFFFAOYSA-N
XLogP5.26
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
The IUPAC name of 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea (CID 10896702) is 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea.
What is the SMILES notation for 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
The canonical SMILES for 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2cccc(N)c2)n1.
What is the InChIKey of 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
The InChIKey is CKKYQUBTMVTTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-30(2,3)27-20-28(36(34-27)22-8-6-7-21(31)19-22)33-29(37)32-25-11-12-26(24-10-5-4-9-23(24)25)39-18-15-35-13-16-38-17-14-35/h4-12,19-20H,13-18,31H2,1-3H3,(H2,32,33,37).
What are the key properties of 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea has a molecular weight of 528.66 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea is sourced from PubChem (CID 10896702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).