tert-butyl 3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C32H33FN4O3 — CID 118408455

IUPACtert-butyl 3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2nc(-c3ccncc3)c(-c3ccc(OCc4ccc(C5CC5)cc4)cc3F)c2C1
InChIInChI=1S/C32H33FN4O3/c1-32(2,3)40-31(38)36-16-17-37-28(19-36)29(30(35-37)24-12-14-34-15-13-24)26-11-10-25(18-27(26)33)39-20-21-4-6-22(7-5-21)23-8-9-23/h4-7,10-15,18,23H,8-9,16-17,19-20H2,1-3H3
InChIKeyFLXVYIHVDREULO-UHFFFAOYSA-N
MW540.64 g/mol
LogP6.96
Rot. Bonds6

About tert-butyl 3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 118408455) has the molecular formula C32H33FN4O3 and a molecular weight of 540.64 g/mol. Its IUPAC name is tert-butyl 3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID118408455
Molecular FormulaC32H33FN4O3
Molecular Weight540.64 g/mol
Exact Mass540.25
IUPAC Nametert-butyl 3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2nc(-c3ccncc3)c(-c3ccc(OCc4ccc(C5CC5)cc4)cc3F)c2C1
InChIInChI=1S/C32H33FN4O3/c1-32(2,3)40-31(38)36-16-17-37-28(19-36)29(30(35-37)24-12-14-34-15-13-24)26-11-10-25(18-27(26)33)39-20-21-4-6-22(7-5-21)23-8-9-23/h4-7,10-15,18,23H,8-9,16-17,19-20H2,1-3H3
InChIKeyFLXVYIHVDREULO-UHFFFAOYSA-N
XLogP6.96
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-methylborinic acid
CID 140792029
tert-butyl 2-(4-ethoxyphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170328258
tert-butyl 2-(3-fluoro-4-methoxyphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170327533
tert-butyl 3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118408209
tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170327843
tert-butyl 3-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170328215
tert-butyl 4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118408001
3-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-5-(2-hydroxypropyl)-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 118408333
tert-butyl 2-(4-chloro-2-fluorophenyl)-6-ethyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 177002038
tert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118085424
tert-butyl 4-[3-[(4-methylsulfanylphenyl)methoxy]phenyl]piperidine-1-carboxylate
CID 143927612
tert-butyl 2-(4-fluorophenyl)-7-(hydroxymethyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170568065

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 118408455) is tert-butyl 3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)(C)OC(=O)N1CCn2nc(-c3ccncc3)c(-c3ccc(OCc4ccc(C5CC5)cc4)cc3F)c2C1.
What is the InChIKey of tert-butyl 3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is FLXVYIHVDREULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O3/c1-32(2,3)40-31(38)36-16-17-37-28(19-36)29(30(35-37)24-12-14-34-15-13-24)26-11-10-25(18-27(26)33)39-20-21-4-6-22(7-5-21)23-8-9-23/h4-7,10-15,18,23H,8-9,16-17,19-20H2,1-3H3.
What are the key properties of tert-butyl 3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 540.64 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 118408455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).