5-amino-3-bromo-1-methylpyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C14H20BrF2N5O3 — CID 162381367

IUPAC5-amino-3-bromo-1-methylpyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1COC(F)F.Cn1nc(Br)c(C(N)=O)c1N
InChIInChI=1S/C9H13F2NO2.C5H7BrN4O/c1-2-8(13)12-5-3-4-7(12)6-14-9(10)11;1-10-4(7)2(5(8)11)3(6)9-10/h2,7,9H,1,3-6H2;7H2,1H3,(H2,8,11)
InChIKeyYPVYWBBKRUBAOL-UHFFFAOYSA-N
MW424.25 g/mol
LogP1.27
Rot. Bonds5

About 5-amino-3-bromo-1-methylpyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

5-amino-3-bromo-1-methylpyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 162381367) has the molecular formula C14H20BrF2N5O3 and a molecular weight of 424.25 g/mol. Its IUPAC name is 5-amino-3-bromo-1-methylpyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name5-amino-3-bromo-1-methylpyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID162381367
Molecular FormulaC14H20BrF2N5O3
Molecular Weight424.25 g/mol
Exact Mass423.07
IUPAC Name5-amino-3-bromo-1-methylpyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1COC(F)F.Cn1nc(Br)c(C(N)=O)c1N
InChIInChI=1S/C9H13F2NO2.C5H7BrN4O/c1-2-8(13)12-5-3-4-7(12)6-14-9(10)11;1-10-4(7)2(5(8)11)3(6)9-10/h2,7,9H,1,3-6H2;7H2,1H3,(H2,8,11)
InChIKeyYPVYWBBKRUBAOL-UHFFFAOYSA-N
XLogP1.27
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.25
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-bromo-1-methylpyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 5-amino-3-bromo-1-methylpyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 162381367) is 5-amino-3-bromo-1-methylpyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 5-amino-3-bromo-1-methylpyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 5-amino-3-bromo-1-methylpyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1COC(F)F.Cn1nc(Br)c(C(N)=O)c1N.
What is the InChIKey of 5-amino-3-bromo-1-methylpyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is YPVYWBBKRUBAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO2.C5H7BrN4O/c1-2-8(13)12-5-3-4-7(12)6-14-9(10)11;1-10-4(7)2(5(8)11)3(6)9-10/h2,7,9H,1,3-6H2;7H2,1H3,(H2,8,11).
What are the key properties of 5-amino-3-bromo-1-methylpyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
5-amino-3-bromo-1-methylpyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 424.25 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-bromo-1-methylpyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162381367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).