1-[3-tert-butyl-1-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea

C32H38N6O4 — CID 11706834

IUPAC1-[3-tert-butyl-1-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)n(-c2ccc(OCCCN3CCOCC3)cc2)n1
InChIInChI=1S/C32H38N6O4/c1-32(2,3)29-23-30(35-31(39)34-24-5-9-27(10-6-24)42-28-13-15-33-16-14-28)38(36-29)25-7-11-26(12-8-25)41-20-4-17-37-18-21-40-22-19-37/h5-16,23H,4,17-22H2,1-3H3,(H2,34,35,39)
InChIKeyRKWRSNKKTHQROX-UHFFFAOYSA-N
MW570.69 g/mol
LogP6.10
Rot. Bonds10

About 1-[3-tert-butyl-1-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea

1-[3-tert-butyl-1-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea (PubChem CID 11706834) has the molecular formula C32H38N6O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
PubChem CID11706834
Molecular FormulaC32H38N6O4
Molecular Weight570.69 g/mol
Exact Mass570.30
IUPAC Name1-[3-tert-butyl-1-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)n(-c2ccc(OCCCN3CCOCC3)cc2)n1
InChIInChI=1S/C32H38N6O4/c1-32(2,3)29-23-30(35-31(39)34-24-5-9-27(10-6-24)42-28-13-15-33-16-14-28)38(36-29)25-7-11-26(12-8-25)41-20-4-17-37-18-21-40-22-19-37/h5-16,23H,4,17-22H2,1-3H3,(H2,34,35,39)
InChIKeyRKWRSNKKTHQROX-UHFFFAOYSA-N
XLogP6.10
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 11511705
1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]oxyphenyl]urea
CID 11505249
1-[3-tert-butyl-1-[4-(2-methoxyethylamino)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 11706019
1-[3-tert-butyl-1-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea;ethane
CID 143176923
2-tert-butyl-4-[2-[4-[3-tert-butyl-5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid
CID 67319992
1-[3-tert-butyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 141209874
[1-[4-[3-tert-butyl-5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]-3,3-dimethylbutan-2-yl] carbamate
CID 67221458
N-[[4-[3-tert-butyl-5-[(4-pyridin-4-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]methoxy]propanamide
CID 87785860
4-[2-[4-[3-tert-butyl-5-[(4-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid
CID 69345498
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
N-[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetamide
CID 11731461
1-[1-(4-methylphenyl)-3-(1-methylsilinan-1-yl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea
CID 11410044

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea?
The IUPAC name of 1-[3-tert-butyl-1-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea (CID 11706834) is 1-[3-tert-butyl-1-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)n(-c2ccc(OCCCN3CCOCC3)cc2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea?
The InChIKey is RKWRSNKKTHQROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O4/c1-32(2,3)29-23-30(35-31(39)34-24-5-9-27(10-6-24)42-28-13-15-33-16-14-28)38(36-29)25-7-11-26(12-8-25)41-20-4-17-37-18-21-40-22-19-37/h5-16,23H,4,17-22H2,1-3H3,(H2,34,35,39).
What are the key properties of 1-[3-tert-butyl-1-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea?
1-[3-tert-butyl-1-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea has a molecular weight of 570.69 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[4-(3-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea is sourced from PubChem (CID 11706834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).