2-[4-[1-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazol-5-yl]phenoxy]ethylurea

C21H25N5O3 — CID 21091103

IUPAC2-[4-[1-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazol-5-yl]phenoxy]ethylurea
SMILESCOc1ccc(-n2nc(C(C)C)cc2-c2ccc(OCCNC(N)=O)cc2)cn1
InChIInChI=1S/C21H25N5O3/c1-14(2)18-12-19(26(25-18)16-6-9-20(28-3)24-13-16)15-4-7-17(8-5-15)29-11-10-23-21(22)27/h4-9,12-14H,10-11H2,1-3H3,(H3,22,23,27)
InChIKeyWHUKLEMTUIPSOE-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.11
Rot. Bonds8

About 2-[4-[1-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazol-5-yl]phenoxy]ethylurea

2-[4-[1-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazol-5-yl]phenoxy]ethylurea (PubChem CID 21091103) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[4-[1-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazol-5-yl]phenoxy]ethylurea.

Molecular Properties

Compound Name2-[4-[1-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazol-5-yl]phenoxy]ethylurea
PubChem CID21091103
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name2-[4-[1-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazol-5-yl]phenoxy]ethylurea
SMILESCOc1ccc(-n2nc(C(C)C)cc2-c2ccc(OCCNC(N)=O)cc2)cn1
InChIInChI=1S/C21H25N5O3/c1-14(2)18-12-19(26(25-18)16-6-9-20(28-3)24-13-16)15-4-7-17(8-5-15)29-11-10-23-21(22)27/h4-9,12-14H,10-11H2,1-3H3,(H3,22,23,27)
InChIKeyWHUKLEMTUIPSOE-UHFFFAOYSA-N
XLogP3.11
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[1-(6-methoxy-3-pyridinyl)-3-propan-2-yloxypyrazol-5-yl]phenoxy]ethylurea
CID 21091099
2-[4-[3-chloro-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethylurea
CID 21091069
2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethanol
CID 58806821
tert-butyl N-[[4-[1-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazol-5-yl]phenyl]methyl]carbamate
CID 91234816
N-[2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide
CID 21091079
2-[4-[3-(2-hydroxypropan-2-yl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethylcarbamic acid
CID 69333103
2-[4-[3-(2-methoxyethoxy)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethylurea
CID 21091064
N-[2-[4-[1-(6-methoxy-3-pyridinyl)-3-prop-1-en-2-ylpyrazol-5-yl]phenoxy]ethyl]carbamate
CID 21090821
[5-[4-[2-(carbamoylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]carbamic acid
CID 21090964
[4-[1-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazol-5-yl]phenyl]methyl N-tert-butylcarbamate
CID 91346211
5-[4-[2-(carbamoylamino)ethyl]phenyl]-N-methoxy-1-(6-methoxy-3-pyridinyl)-N-methylpyrazole-3-carboxamide
CID 21090968
1-[5-[4-[2-(carbamoylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]-1,3,3-trimethylurea
CID 21091141

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazol-5-yl]phenoxy]ethylurea?
The IUPAC name of 2-[4-[1-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazol-5-yl]phenoxy]ethylurea (CID 21091103) is 2-[4-[1-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazol-5-yl]phenoxy]ethylurea.
What is the SMILES notation for 2-[4-[1-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazol-5-yl]phenoxy]ethylurea?
The canonical SMILES for 2-[4-[1-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazol-5-yl]phenoxy]ethylurea is COc1ccc(-n2nc(C(C)C)cc2-c2ccc(OCCNC(N)=O)cc2)cn1.
What is the InChIKey of 2-[4-[1-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazol-5-yl]phenoxy]ethylurea?
The InChIKey is WHUKLEMTUIPSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-14(2)18-12-19(26(25-18)16-6-9-20(28-3)24-13-16)15-4-7-17(8-5-15)29-11-10-23-21(22)27/h4-9,12-14H,10-11H2,1-3H3,(H3,22,23,27).
What are the key properties of 2-[4-[1-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazol-5-yl]phenoxy]ethylurea?
2-[4-[1-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazol-5-yl]phenoxy]ethylurea has a molecular weight of 395.46 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazol-5-yl]phenoxy]ethylurea is sourced from PubChem (CID 21091103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).