2-[4-[3-(2-hydroxypropan-2-yl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethylcarbamic acid

C21H24N4O5 — CID 69333103

IUPAC2-[4-[3-(2-hydroxypropan-2-yl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethylcarbamic acid
SMILESCOc1ccc(-n2nc(C(C)(C)O)cc2-c2ccc(OCCNC(=O)O)cc2)cn1
InChIInChI=1S/C21H24N4O5/c1-21(2,28)18-12-17(25(24-18)15-6-9-19(29-3)23-13-15)14-4-7-16(8-5-14)30-11-10-22-20(26)27/h4-9,12-13,22,28H,10-11H2,1-3H3,(H,26,27)
InChIKeyTVMFUXKNJYIVRM-UHFFFAOYSA-N
MW412.45 g/mol
LogP2.82
Rot. Bonds8

About 2-[4-[3-(2-hydroxypropan-2-yl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethylcarbamic acid

2-[4-[3-(2-hydroxypropan-2-yl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethylcarbamic acid (PubChem CID 69333103) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[4-[3-(2-hydroxypropan-2-yl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethylcarbamic acid.

Molecular Properties

Compound Name2-[4-[3-(2-hydroxypropan-2-yl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethylcarbamic acid
PubChem CID69333103
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name2-[4-[3-(2-hydroxypropan-2-yl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethylcarbamic acid
SMILESCOc1ccc(-n2nc(C(C)(C)O)cc2-c2ccc(OCCNC(=O)O)cc2)cn1
InChIInChI=1S/C21H24N4O5/c1-21(2,28)18-12-17(25(24-18)15-6-9-19(29-3)23-13-15)14-4-7-16(8-5-14)30-11-10-22-20(26)27/h4-9,12-13,22,28H,10-11H2,1-3H3,(H,26,27)
InChIKeyTVMFUXKNJYIVRM-UHFFFAOYSA-N
XLogP2.82
TPSA118.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.82
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

2-[4-[3-chloro-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethylurea
CID 21091069
2-[4-[1-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazol-5-yl]phenoxy]ethylurea
CID 21091103
2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanol;hydrochloride
CID 159291199
2-[4-[1-(6-methoxy-3-pyridinyl)-3-propan-2-yloxypyrazol-5-yl]phenoxy]ethylurea
CID 21091099
N-[2-[4-[1-(6-methoxy-3-pyridinyl)-3-prop-1-en-2-ylpyrazol-5-yl]phenoxy]ethyl]carbamate
CID 21090821
N-[2-[4-[1-(6-methoxy-3-pyridinyl)-3-prop-1-en-2-ylpyrazol-5-yl]phenoxy]ethyl]methanesulfonamide
CID 21091094
methyl N-[2-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylamino]-2-oxoethyl]carbamate
CID 58806823
N-[2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide
CID 21091079
2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethanol
CID 58806821
[5-[4-[2-(carbamoylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]carbamic acid
CID 21090964
tert-butyl N-[[4-[1-(6-methoxy-3-pyridinyl)-3-propan-2-ylpyrazol-5-yl]phenyl]methyl]carbamate
CID 91234816
tert-butyl N-[2-[4-[3-[methoxy(methyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate
CID 58806700

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-hydroxypropan-2-yl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethylcarbamic acid?
The IUPAC name of 2-[4-[3-(2-hydroxypropan-2-yl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethylcarbamic acid (CID 69333103) is 2-[4-[3-(2-hydroxypropan-2-yl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethylcarbamic acid.
What is the SMILES notation for 2-[4-[3-(2-hydroxypropan-2-yl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethylcarbamic acid?
The canonical SMILES for 2-[4-[3-(2-hydroxypropan-2-yl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethylcarbamic acid is COc1ccc(-n2nc(C(C)(C)O)cc2-c2ccc(OCCNC(=O)O)cc2)cn1.
What is the InChIKey of 2-[4-[3-(2-hydroxypropan-2-yl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethylcarbamic acid?
The InChIKey is TVMFUXKNJYIVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-21(2,28)18-12-17(25(24-18)15-6-9-19(29-3)23-13-15)14-4-7-16(8-5-14)30-11-10-22-20(26)27/h4-9,12-13,22,28H,10-11H2,1-3H3,(H,26,27).
What are the key properties of 2-[4-[3-(2-hydroxypropan-2-yl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethylcarbamic acid?
2-[4-[3-(2-hydroxypropan-2-yl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethylcarbamic acid has a molecular weight of 412.45 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-hydroxypropan-2-yl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethylcarbamic acid is sourced from PubChem (CID 69333103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).