ethyl 4-[2-[4-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate

C23H28F2N8O4 — CID 19447155

IUPACethyl 4-[2-[4-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3cnn4c(C(F)F)cc(C)nc34)c(C)n2)CC1
InChIInChI=1S/C23H28F2N8O4/c1-5-37-23(36)31-8-6-30(7-9-31)22(35)15(4)32-12-17(14(3)29-32)28-21(34)16-11-26-33-18(19(24)25)10-13(2)27-20(16)33/h10-12,15,19H,5-9H2,1-4H3,(H,28,34)
InChIKeyIBKDJQQBFQWLEO-UHFFFAOYSA-N
MW518.53 g/mol
LogP2.59
Rot. Bonds6

About ethyl 4-[2-[4-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[2-[4-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 19447155) has the molecular formula C23H28F2N8O4 and a molecular weight of 518.53 g/mol. Its IUPAC name is ethyl 4-[2-[4-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
PubChem CID19447155
Molecular FormulaC23H28F2N8O4
Molecular Weight518.53 g/mol
Exact Mass518.22
IUPAC Nameethyl 4-[2-[4-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3cnn4c(C(F)F)cc(C)nc34)c(C)n2)CC1
InChIInChI=1S/C23H28F2N8O4/c1-5-37-23(36)31-8-6-30(7-9-31)22(35)15(4)32-12-17(14(3)29-32)28-21(34)16-11-26-33-18(19(24)25)10-13(2)27-20(16)33/h10-12,15,19H,5-9H2,1-4H3,(H,28,34)
InChIKeyIBKDJQQBFQWLEO-UHFFFAOYSA-N
XLogP2.59
TPSA126.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.53
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 4-[2-[4-[[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19341094
ethyl 4-[2-[4-[[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19460123
ethyl 4-[2-[4-[(2,5-dimethylbenzoyl)amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19341042
ethyl 4-[2-[4-[(2-chlorobenzoyl)amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19340900
ethyl 4-[2-[3-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19340994
2-[5-[[1-[1-(4-ethoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]-3-methylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487765
ethyl 4-[2-[4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19341058
ethyl 4-[2-[4-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19262146
ethyl 4-[2-[4-[(4-chloro-1H-pyrazole-5-carbonyl)amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19479476
7-(difluoromethyl)-N-(2-ethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 969760
ethyl 4-[2-[4-[2-(4-bromopyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19537754
ethyl 4-[2-[4-[2-(4-chloropyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19538675

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 19447155) is ethyl 4-[2-[4-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3cnn4c(C(F)F)cc(C)nc34)c(C)n2)CC1.
What is the InChIKey of ethyl 4-[2-[4-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The InChIKey is IBKDJQQBFQWLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N8O4/c1-5-37-23(36)31-8-6-30(7-9-31)22(35)15(4)32-12-17(14(3)29-32)28-21(34)16-11-26-33-18(19(24)25)10-13(2)27-20(16)33/h10-12,15,19H,5-9H2,1-4H3,(H,28,34).
What are the key properties of ethyl 4-[2-[4-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
ethyl 4-[2-[4-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 518.53 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19447155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).