tert-butyl 4-(1-methylpyrazol-3-yl)-2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C21H23N5O2 — CID 169130195

IUPACtert-butyl 4-(1-methylpyrazol-3-yl)-2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCn1ccc(-c2nc(-c3ccccc3)nc3c2CN(C(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/C21H23N5O2/c1-21(2,3)28-20(27)26-12-15-17(13-26)22-19(14-8-6-5-7-9-14)23-18(15)16-10-11-25(4)24-16/h5-11H,12-13H2,1-4H3
InChIKeyCXAWJEGQNZAGIB-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.79
Rot. Bonds2

About tert-butyl 4-(1-methylpyrazol-3-yl)-2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 4-(1-methylpyrazol-3-yl)-2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 169130195) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is tert-butyl 4-(1-methylpyrazol-3-yl)-2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-methylpyrazol-3-yl)-2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID169130195
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Nametert-butyl 4-(1-methylpyrazol-3-yl)-2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCn1ccc(-c2nc(-c3ccccc3)nc3c2CN(C(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/C21H23N5O2/c1-21(2,3)28-20(27)26-12-15-17(13-26)22-19(14-8-6-5-7-9-14)23-18(15)16-10-11-25(4)24-16/h5-11H,12-13H2,1-4H3
InChIKeyCXAWJEGQNZAGIB-UHFFFAOYSA-N
XLogP3.79
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(1-methylpyrazol-3-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130186
1-[4-(1-methylpyrazol-3-yl)-2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one
CID 169130209
tert-butyl 4-(1-methylpyrazol-3-yl)-2-[(3E)-penta-1,3-dien-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethene
CID 169130118
tert-butyl 4-(1-methylpyrazol-4-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130293
tert-butyl N-[4-(1-methylpyrazol-3-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-yl]carbamate
CID 169130062
tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-4-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130267
tert-butyl 4-chloro-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130090
tert-butyl 4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130287
tert-butyl 1-benzyl-3-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 130431160
tert-butyl 1,3-diphenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 58417776
tert-butyl 4-(1-methylpyrazol-3-yl)piperazine-1-carboxylate
CID 145108987
tert-butyl 3-(1-phenylethylidene)azetidine-1-carboxylate
CID 156785803

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-methylpyrazol-3-yl)-2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 4-(1-methylpyrazol-3-yl)-2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 169130195) is tert-butyl 4-(1-methylpyrazol-3-yl)-2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-methylpyrazol-3-yl)-2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 4-(1-methylpyrazol-3-yl)-2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is Cn1ccc(-c2nc(-c3ccccc3)nc3c2CN(C(=O)OC(C)(C)C)C3)n1.
What is the InChIKey of tert-butyl 4-(1-methylpyrazol-3-yl)-2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is CXAWJEGQNZAGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-21(2,3)28-20(27)26-12-15-17(13-26)22-19(14-8-6-5-7-9-14)23-18(15)16-10-11-25(4)24-16/h5-11H,12-13H2,1-4H3.
What are the key properties of tert-butyl 4-(1-methylpyrazol-3-yl)-2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 4-(1-methylpyrazol-3-yl)-2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 377.45 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-methylpyrazol-3-yl)-2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 169130195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).