About tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate
tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate (PubChem CID 58628271) has the molecular formula C29H31ClN6O3
and a molecular weight of 547.06 g/mol. Its IUPAC name is tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate |
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| PubChem CID | 58628271 |
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| Molecular Formula | C29H31ClN6O3 |
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| Molecular Weight | 547.06 g/mol |
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| Exact Mass | 546.21 |
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| IUPAC Name | tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCN(c2ccccc2CNC(=O)c2cnc3c(-c4cccc(Cl)c4)cnn3c2)CC1 |
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| InChI | InChI=1S/C29H31ClN6O3/c1-29(2,3)39-28(38)35-13-11-34(12-14-35)25-10-5-4-7-21(25)16-32-27(37)22-17-31-26-24(18-33-36(26)19-22)20-8-6-9-23(30)15-20/h4-10,15,17-19H,11-14,16H2,1-3H3,(H,32,37) |
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| InChIKey | SXCUMZOIZWDGFC-UHFFFAOYSA-N |
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| XLogP | 5.04 |
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| TPSA | 92.07 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 547.06 |
| LogP ≤ 5 | 5.04 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate (CID 58628271) is tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccccc2CNC(=O)c2cnc3c(-c4cccc(Cl)c4)cnn3c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate?
The InChIKey is SXCUMZOIZWDGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O3/c1-29(2,3)39-28(38)35-13-11-34(12-14-35)25-10-5-4-7-21(25)16-32-27(37)22-17-31-26-24(18-33-36(26)19-22)20-8-6-9-23(30)15-20/h4-10,15,17-19H,11-14,16H2,1-3H3,(H,32,37).
What are the key properties of tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate has a molecular weight of 547.06 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 58628271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).