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

C28H31N5O4 — CID 11511705

IUPAC1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)n(-c2ccc(OCCCO)cc2)n1
InChIInChI=1S/C28H31N5O4/c1-28(2,3)25-19-26(33(32-25)21-7-11-22(12-8-21)36-18-4-17-34)31-27(35)30-20-5-9-23(10-6-20)37-24-13-15-29-16-14-24/h5-16,19,34H,4,17-18H2,1-3H3,(H2,30,31,35)
InChIKeyIOKXXPYJWBVTRC-UHFFFAOYSA-N
MW501.59 g/mol
LogP5.76
Rot. Bonds9

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

1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea (PubChem CID 11511705) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
PubChem CID11511705
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Name1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)n(-c2ccc(OCCCO)cc2)n1
InChIInChI=1S/C28H31N5O4/c1-28(2,3)25-19-26(33(32-25)21-7-11-22(12-8-21)36-18-4-17-34)31-27(35)30-20-5-9-23(10-6-20)37-24-13-15-29-16-14-24/h5-16,19,34H,4,17-18H2,1-3H3,(H2,30,31,35)
InChIKeyIOKXXPYJWBVTRC-UHFFFAOYSA-N
XLogP5.76
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-morpholin-4-ylpropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 11706834
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-(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
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
4-[2-[4-[3-tert-butyl-5-[(4-pyridin-3-yloxyphenyl)carbamoylamino]pyrazol-1-yl]phenoxy]ethyl]piperidine-1-carboxylic acid
CID 69345498
4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide
CID 58385407
N-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-2-(4-pyridin-4-yloxyphenyl)acetamide
CID 118194934
1-[3-tert-butyl-1-[3-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
CID 11606236
4-[4-[[3-tert-butyl-1-(3-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-ethylpyridine-2-carboxamide
CID 143480007
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-quinazolin-6-yloxyphenyl)urea
CID 134294498

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea?
The IUPAC name of 1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea (CID 11511705) is 1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)n(-c2ccc(OCCCO)cc2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea?
The InChIKey is IOKXXPYJWBVTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-28(2,3)25-19-26(33(32-25)21-7-11-22(12-8-21)36-18-4-17-34)31-27(35)30-20-5-9-23(10-6-20)37-24-13-15-29-16-14-24/h5-16,19,34H,4,17-18H2,1-3H3,(H2,30,31,35).
What are the key properties of 1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea?
1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea has a molecular weight of 501.59 g/mol, XLogP of 5.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[4-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea is sourced from PubChem (CID 11511705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).