1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(2-methyl-3,4-dihydropyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate

C28H33ClN6O4 — CID 89145837

IUPAC1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(2-methyl-3,4-dihydropyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
SMILESCN1CC(c2cnn3c(Cl)cc([C@H]4CC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OCc5ccccc5)C4)nc23)C=N1
InChIInChI=1S/C28H33ClN6O4/c1-28(2,3)39-26(36)23-11-10-19(16-34(23)27(37)38-17-18-8-6-5-7-9-18)22-12-24(29)35-25(32-22)21(14-31-35)20-13-30-33(4)15-20/h5-9,12-14,19-20,23H,10-11,15-17H2,1-4H3/t19-,20?,23-/m0/s1
InChIKeyHBTAOBFCVSSGBP-OKVILHKKSA-N
MW553.06 g/mol
LogP4.62
Rot. Bonds5

About 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(2-methyl-3,4-dihydropyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate

1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(2-methyl-3,4-dihydropyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate (PubChem CID 89145837) has the molecular formula C28H33ClN6O4 and a molecular weight of 553.06 g/mol. Its IUPAC name is 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(2-methyl-3,4-dihydropyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(2-methyl-3,4-dihydropyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
PubChem CID89145837
Molecular FormulaC28H33ClN6O4
Molecular Weight553.06 g/mol
Exact Mass552.23
IUPAC Name1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(2-methyl-3,4-dihydropyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
SMILESCN1CC(c2cnn3c(Cl)cc([C@H]4CC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OCc5ccccc5)C4)nc23)C=N1
InChIInChI=1S/C28H33ClN6O4/c1-28(2,3)39-26(36)23-11-10-19(16-34(23)27(37)38-17-18-8-6-5-7-9-18)22-12-24(29)35-25(32-22)21(14-31-35)20-13-30-33(4)15-20/h5-9,12-14,19-20,23H,10-11,15-17H2,1-4H3/t19-,20?,23-/m0/s1
InChIKeyHBTAOBFCVSSGBP-OKVILHKKSA-N
XLogP4.62
TPSA101.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.06
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(2-methyl-3,4-dihydropyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 19916087
Methyl 3-(4-chlorophenyl)-5-(1,3-dimethyl-1H-pyrazol-4-YL)pyrazolo[1,5-A]pyrimidine-7-carboxylate
CID 19916151
Methyl 3-(4-chlorophenyl)-5-cyclopropylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 19916267
Methyl 5-(4-chlorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 29091283
Benzyl 4-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 21035753
Benzyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 21035754
5-(1-Cbz-4-piperidyl)-7-chloropyrazolo[1,5-a]pyrimidine
CID 21035755
5-(1-Cbz-3-piperidyl)-7-chloropyrazolo[1,5-a]pyrimidine
CID 21035756
Benzyl 2-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 21067259
Benzyl 2-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 21067271
Benzyl 4-(7-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 23539622
Benzyl 3-(7-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 23539623

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(2-methyl-3,4-dihydropyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(2-methyl-3,4-dihydropyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate (CID 89145837) is 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(2-methyl-3,4-dihydropyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(2-methyl-3,4-dihydropyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(2-methyl-3,4-dihydropyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate is CN1CC(c2cnn3c(Cl)cc([C@H]4CC[C@@H](C(=O)OC(C)(C)C)N(C(=O)OCc5ccccc5)C4)nc23)C=N1.
What is the InChIKey of 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(2-methyl-3,4-dihydropyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?
The InChIKey is HBTAOBFCVSSGBP-OKVILHKKSA-N. The full InChI is InChI=1S/C28H33ClN6O4/c1-28(2,3)39-26(36)23-11-10-19(16-34(23)27(37)38-17-18-8-6-5-7-9-18)22-12-24(29)35-25(32-22)21(14-31-35)20-13-30-33(4)15-20/h5-9,12-14,19-20,23H,10-11,15-17H2,1-4H3/t19-,20?,23-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(2-methyl-3,4-dihydropyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?
1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(2-methyl-3,4-dihydropyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate has a molecular weight of 553.06 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(2-methyl-3,4-dihydropyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate is sourced from PubChem (CID 89145837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).