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

C31H35N5O3 — CID 118408209

IUPACtert-butyl 3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)c1ccc(COc2ccc(-c3c(-c4ccncn4)nn4c3CN(C(=O)OC(C)(C)C)CC4)cc2)cc1
InChIInChI=1S/C31H35N5O3/c1-21(2)23-8-6-22(7-9-23)19-38-25-12-10-24(11-13-25)28-27-18-35(30(37)39-31(3,4)5)16-17-36(27)34-29(28)26-14-15-32-20-33-26/h6-15,20-21H,16-19H2,1-5H3
InChIKeyGCHPHINAOJRBBZ-UHFFFAOYSA-N
MW525.65 g/mol
LogP6.46
Rot. Bonds6

About 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

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 (PubChem CID 118408209) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID118408209
Molecular FormulaC31H35N5O3
Molecular Weight525.65 g/mol
Exact Mass525.27
IUPAC Nametert-butyl 3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)c1ccc(COc2ccc(-c3c(-c4ccncn4)nn4c3CN(C(=O)OC(C)(C)C)CC4)cc2)cc1
InChIInChI=1S/C31H35N5O3/c1-21(2)23-8-6-22(7-9-23)19-38-25-12-10-24(11-13-25)28-27-18-35(30(37)39-31(3,4)5)16-17-36(27)34-29(28)26-14-15-32-20-33-26/h6-15,20-21H,16-19H2,1-5H3
InChIKeyGCHPHINAOJRBBZ-UHFFFAOYSA-N
XLogP6.46
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-(4-ethoxyphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170328258
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
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
ethyl 1-(2-aminoethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate
CID 118408456
tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170327843
ethane;5-methyl-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 144930548
tert-butyl 2-(3-fluoro-4-methoxyphenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170327533
2-[4-oxo-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetic acid
CID 129257861
3-[7-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-6-pyridin-4-yl-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl]propan-1-amine
CID 118407865
5-(2,3-dihydroxypropyl)-3-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-pyridin-4-yl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 118408013
ethyl 4-[4-[(4-cyclopropylphenyl)methoxy]phenyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyrimidin-4-ylpyrazole-5-carboxylate
CID 118408451
tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate
CID 139553316

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc(COc2ccc(-c3c(-c4ccncn4)nn4c3CN(C(=O)OC(C)(C)C)CC4)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is GCHPHINAOJRBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-21(2)23-8-6-22(7-9-23)19-38-25-12-10-24(11-13-25)28-27-18-35(30(37)39-31(3,4)5)16-17-36(27)34-29(28)26-14-15-32-20-33-26/h6-15,20-21H,16-19H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 525.65 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118408209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).