2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]-formylamino]ethyl carbamate

C9H12F2N4O3 — CID 174990264

IUPAC2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]-formylamino]ethyl carbamate
SMILESCn1cc(N(C=O)CCOC(N)=O)c(C(F)F)n1
InChIInChI=1S/C9H12F2N4O3/c1-14-4-6(7(13-14)8(10)11)15(5-16)2-3-18-9(12)17/h4-5,8H,2-3H2,1H3,(H2,12,17)
InChIKeyPOIHOYGPYGMJGY-UHFFFAOYSA-N
MW262.22 g/mol
LogP0.42
Rot. Bonds6

About 2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]-formylamino]ethyl carbamate

2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]-formylamino]ethyl carbamate (PubChem CID 174990264) has the molecular formula C9H12F2N4O3 and a molecular weight of 262.22 g/mol. Its IUPAC name is 2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]-formylamino]ethyl carbamate.

Molecular Properties

Compound Name2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]-formylamino]ethyl carbamate
PubChem CID174990264
Molecular FormulaC9H12F2N4O3
Molecular Weight262.22 g/mol
Exact Mass262.09
IUPAC Name2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]-formylamino]ethyl carbamate
SMILESCn1cc(N(C=O)CCOC(N)=O)c(C(F)F)n1
InChIInChI=1S/C9H12F2N4O3/c1-14-4-6(7(13-14)8(10)11)15(5-16)2-3-18-9(12)17/h4-5,8H,2-3H2,1H3,(H2,12,17)
InChIKeyPOIHOYGPYGMJGY-UHFFFAOYSA-N
XLogP0.42
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]-formylamino]ethyl carbamate?
The IUPAC name of 2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]-formylamino]ethyl carbamate (CID 174990264) is 2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]-formylamino]ethyl carbamate.
What is the SMILES notation for 2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]-formylamino]ethyl carbamate?
The canonical SMILES for 2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]-formylamino]ethyl carbamate is Cn1cc(N(C=O)CCOC(N)=O)c(C(F)F)n1.
What is the InChIKey of 2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]-formylamino]ethyl carbamate?
The InChIKey is POIHOYGPYGMJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N4O3/c1-14-4-6(7(13-14)8(10)11)15(5-16)2-3-18-9(12)17/h4-5,8H,2-3H2,1H3,(H2,12,17).
What are the key properties of 2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]-formylamino]ethyl carbamate?
2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]-formylamino]ethyl carbamate has a molecular weight of 262.22 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]-formylamino]ethyl carbamate is sourced from PubChem (CID 174990264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).