2-[4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]phenoxy]acetic acid

C23H22F2N2O5 — CID 25115822

IUPAC2-[4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2ccn(Cc3ccc(OC(F)F)c(OCC4CC4)c3)n2)cc1
InChIInChI=1S/C23H22F2N2O5/c24-23(25)32-20-8-3-16(11-21(20)31-13-15-1-2-15)12-27-10-9-19(26-27)17-4-6-18(7-5-17)30-14-22(28)29/h3-11,15,23H,1-2,12-14H2,(H,28,29)
InChIKeyIASGEUQSXQMPHE-UHFFFAOYSA-N
MW444.43 g/mol
LogP4.45
Rot. Bonds11

About 2-[4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]phenoxy]acetic acid

2-[4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]phenoxy]acetic acid (PubChem CID 25115822) has the molecular formula C23H22F2N2O5 and a molecular weight of 444.43 g/mol. Its IUPAC name is 2-[4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]phenoxy]acetic acid
PubChem CID25115822
Molecular FormulaC23H22F2N2O5
Molecular Weight444.43 g/mol
Exact Mass444.15
IUPAC Name2-[4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2ccn(Cc3ccc(OC(F)F)c(OCC4CC4)c3)n2)cc1
InChIInChI=1S/C23H22F2N2O5/c24-23(25)32-20-8-3-16(11-21(20)31-13-15-1-2-15)12-27-10-9-19(26-27)17-4-6-18(7-5-17)30-14-22(28)29/h3-11,15,23H,1-2,12-14H2,(H,28,29)
InChIKeyIASGEUQSXQMPHE-UHFFFAOYSA-N
XLogP4.45
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1-oxidopyridin-1-ium
CID 25115133
2-[3-[4-(difluoromethoxy)-3-[(3R)-oxolan-3-yl]oxyphenyl]pyrazol-1-yl]acetic acid
CID 58883402
4-(difluoromethoxy)-3-[(2,2,3,3-tetradeuteriocyclopropyl)methoxy]benzoic acid
CID 71315100
[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl propan-2-yl carbonate
CID 89485014
2-[3-[4-(difluoromethoxy)-3-[(2S)-oxolan-2-yl]oxyphenyl]pyrazol-1-yl]acetic acid
CID 11279659
methyl 2-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]acetate
CID 175497729
4-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1-oxidopyridin-1-ium
CID 25159310
3-[4-(difluoromethoxy)-3-[(4-methoxyphenyl)methoxy]phenyl]-1-(oxiran-2-ylmethyl)pyrazole
CID 167212337
2-[3-[4-(difluoromethoxy)-3-[(4-methoxyphenyl)methoxy]phenyl]pyrazol-1-yl]-1-morpholin-4-ylethanone
CID 167212258
7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidine
CID 24776132
2-[3-(cyclobutylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole
CID 141172015
4-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl]pyrrolidin-2-one
CID 169091004

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]phenoxy]acetic acid (CID 25115822) is 2-[4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]phenoxy]acetic acid is O=C(O)COc1ccc(-c2ccn(Cc3ccc(OC(F)F)c(OCC4CC4)c3)n2)cc1.
What is the InChIKey of 2-[4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]phenoxy]acetic acid?
The InChIKey is IASGEUQSXQMPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O5/c24-23(25)32-20-8-3-16(11-21(20)31-13-15-1-2-15)12-27-10-9-19(26-27)17-4-6-18(7-5-17)30-14-22(28)29/h3-11,15,23H,1-2,12-14H2,(H,28,29).
What are the key properties of 2-[4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]phenoxy]acetic acid?
2-[4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]phenoxy]acetic acid has a molecular weight of 444.43 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]phenoxy]acetic acid is sourced from PubChem (CID 25115822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).