[[amino-[5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] N-(4-chlorophenyl)carbamate

C16H9ClF6N6O2 — CID 2819947

IUPAC[[amino-[5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] N-(4-chlorophenyl)carbamate
SMILESNC(=NOC(=O)Nc1ccc(Cl)cc1)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12
InChIInChI=1S/C16H9ClF6N6O2/c17-7-1-3-8(4-2-7)26-14(30)31-28-12(24)9-6-25-29-11(16(21,22)23)5-10(15(18,19)20)27-13(9)29/h1-6H,(H2,24,28)(H,26,30)
InChIKeyKWFIRPNGNIHVPT-UHFFFAOYSA-N
MW466.73 g/mol
LogP4.29
Rot. Bonds3

About [[amino-[5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] N-(4-chlorophenyl)carbamate

[[amino-[5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] N-(4-chlorophenyl)carbamate (PubChem CID 2819947) has the molecular formula C16H9ClF6N6O2 and a molecular weight of 466.73 g/mol. Its IUPAC name is [[amino-[5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name[[amino-[5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] N-(4-chlorophenyl)carbamate
PubChem CID2819947
Molecular FormulaC16H9ClF6N6O2
Molecular Weight466.73 g/mol
Exact Mass466.04
IUPAC Name[[amino-[5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] N-(4-chlorophenyl)carbamate
SMILESNC(=NOC(=O)Nc1ccc(Cl)cc1)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12
InChIInChI=1S/C16H9ClF6N6O2/c17-7-1-3-8(4-2-7)26-14(30)31-28-12(24)9-6-25-29-11(16(21,22)23)5-10(15(18,19)20)27-13(9)29/h1-6H,(H2,24,28)(H,26,30)
InChIKeyKWFIRPNGNIHVPT-UHFFFAOYSA-N
XLogP4.29
TPSA106.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.73
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[amino-[5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] N-(4-chlorophenyl)carbamate?
The IUPAC name of [[amino-[5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] N-(4-chlorophenyl)carbamate (CID 2819947) is [[amino-[5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] N-(4-chlorophenyl)carbamate.
What is the SMILES notation for [[amino-[5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] N-(4-chlorophenyl)carbamate?
The canonical SMILES for [[amino-[5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] N-(4-chlorophenyl)carbamate is NC(=NOC(=O)Nc1ccc(Cl)cc1)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12.
What is the InChIKey of [[amino-[5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] N-(4-chlorophenyl)carbamate?
The InChIKey is KWFIRPNGNIHVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF6N6O2/c17-7-1-3-8(4-2-7)26-14(30)31-28-12(24)9-6-25-29-11(16(21,22)23)5-10(15(18,19)20)27-13(9)29/h1-6H,(H2,24,28)(H,26,30).
What are the key properties of [[amino-[5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] N-(4-chlorophenyl)carbamate?
[[amino-[5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] N-(4-chlorophenyl)carbamate has a molecular weight of 466.73 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]amino] N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 2819947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).