methyl 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]benzoate

C18H17Cl2N5O4 — CID 118540187

IUPACmethyl 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1cc(Cl)cc(NC(=O)Nc2cnc3cc(Cl)nn3c2[C@H](C)OC)c1
InChIInChI=1S/C18H17Cl2N5O4/c1-9(28-2)16-13(8-21-15-7-14(20)24-25(15)16)23-18(27)22-12-5-10(17(26)29-3)4-11(19)6-12/h4-9H,1-3H3,(H2,22,23,27)/t9-/m0/s1
InChIKeyFEPQQQVLLUWUQT-VIFPVBQESA-N
MW438.27 g/mol
LogP4.17
Rot. Bonds5

About methyl 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]benzoate

methyl 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]benzoate (PubChem CID 118540187) has the molecular formula C18H17Cl2N5O4 and a molecular weight of 438.27 g/mol. Its IUPAC name is methyl 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]benzoate
PubChem CID118540187
Molecular FormulaC18H17Cl2N5O4
Molecular Weight438.27 g/mol
Exact Mass437.07
IUPAC Namemethyl 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1cc(Cl)cc(NC(=O)Nc2cnc3cc(Cl)nn3c2[C@H](C)OC)c1
InChIInChI=1S/C18H17Cl2N5O4/c1-9(28-2)16-13(8-21-15-7-14(20)24-25(15)16)23-18(27)22-12-5-10(17(26)29-3)4-11(19)6-12/h4-9H,1-3H3,(H2,22,23,27)/t9-/m0/s1
InChIKeyFEPQQQVLLUWUQT-VIFPVBQESA-N
XLogP4.17
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]benzoate?
The IUPAC name of methyl 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]benzoate (CID 118540187) is methyl 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]benzoate?
The canonical SMILES for methyl 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]benzoate is COC(=O)c1cc(Cl)cc(NC(=O)Nc2cnc3cc(Cl)nn3c2[C@H](C)OC)c1.
What is the InChIKey of methyl 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]benzoate?
The InChIKey is FEPQQQVLLUWUQT-VIFPVBQESA-N. The full InChI is InChI=1S/C18H17Cl2N5O4/c1-9(28-2)16-13(8-21-15-7-14(20)24-25(15)16)23-18(27)22-12-5-10(17(26)29-3)4-11(19)6-12/h4-9H,1-3H3,(H2,22,23,27)/t9-/m0/s1.
What are the key properties of methyl 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]benzoate?
methyl 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]benzoate has a molecular weight of 438.27 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-[[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]carbamoylamino]benzoate is sourced from PubChem (CID 118540187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).