methyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate

C26H23F2N3O5 — CID 24775483

IUPACmethyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nn3c(-c4ccc(OC(F)F)c(OCC5CC5)c4)ccnc3c2CO)c1
InChIInChI=1S/C26H23F2N3O5/c1-34-25(33)18-4-2-3-17(11-18)23-19(13-32)24-29-10-9-20(31(24)30-23)16-7-8-21(36-26(27)28)22(12-16)35-14-15-5-6-15/h2-4,7-12,15,26,32H,5-6,13-14H2,1H3
InChIKeyOTXMHNHHTWDHAW-UHFFFAOYSA-N
MW495.48 g/mol
LogP4.73
Rot. Bonds9

About methyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate

methyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate (PubChem CID 24775483) has the molecular formula C26H23F2N3O5 and a molecular weight of 495.48 g/mol. Its IUPAC name is methyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate
PubChem CID24775483
Molecular FormulaC26H23F2N3O5
Molecular Weight495.48 g/mol
Exact Mass495.16
IUPAC Namemethyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nn3c(-c4ccc(OC(F)F)c(OCC5CC5)c4)ccnc3c2CO)c1
InChIInChI=1S/C26H23F2N3O5/c1-34-25(33)18-4-2-3-17(11-18)23-19(13-32)24-29-10-9-20(31(24)30-23)16-7-8-21(36-26(27)28)22(12-16)35-14-15-5-6-15/h2-4,7-12,15,26,32H,5-6,13-14H2,1H3
InChIKeyOTXMHNHHTWDHAW-UHFFFAOYSA-N
XLogP4.73
TPSA95.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-bromo-7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine
CID 24775292
7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidine
CID 24776132
[3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyanamide
CID 24775016
methyl 2-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]acetate
CID 175497729
tert-butyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]benzoate
CID 68522385
1-O-[[5-(1-aminoethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl] 4-O-methyl 2-fluorobenzene-1,4-dicarboxylate
CID 175161126
3-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]benzoic acid
CID 175575580
methyl 3-(cyclopropylmethoxy)-4-ethylbenzoate
CID 123922954
1-[(2R)-4-[6-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazin-2-yl]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 175430872
7-[3-(cyclopropylmethoxy)-2-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66811661
5-[(1S)-1-aminoethyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2,6-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 118475903
methyl 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate
CID 174982837

Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate?
The IUPAC name of methyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate (CID 24775483) is methyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate.
What is the SMILES notation for methyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate?
The canonical SMILES for methyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate is COC(=O)c1cccc(-c2nn3c(-c4ccc(OC(F)F)c(OCC5CC5)c4)ccnc3c2CO)c1.
What is the InChIKey of methyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate?
The InChIKey is OTXMHNHHTWDHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O5/c1-34-25(33)18-4-2-3-17(11-18)23-19(13-32)24-29-10-9-20(31(24)30-23)16-7-8-21(36-26(27)28)22(12-16)35-14-15-5-6-15/h2-4,7-12,15,26,32H,5-6,13-14H2,1H3.
What are the key properties of methyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate?
methyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate has a molecular weight of 495.48 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(hydroxymethyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate is sourced from PubChem (CID 24775483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).