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

C13H18BrF2N5O3 — CID 162381555

IUPAC3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1COC(F)F.NC(=O)c1c(N)n[nH]c1Br
InChIInChI=1S/C9H13F2NO2.C4H5BrN4O/c1-2-8(13)12-5-3-4-7(12)6-14-9(10)11;5-2-1(4(7)10)3(6)9-8-2/h2,7,9H,1,3-6H2;(H2,7,10)(H3,6,8,9)
InChIKeyUFPHTNMJPLRYIX-UHFFFAOYSA-N
MW410.22 g/mol
LogP1.26
Rot. Bonds5

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

3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 162381555) has the molecular formula C13H18BrF2N5O3 and a molecular weight of 410.22 g/mol. Its IUPAC name is 3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID162381555
Molecular FormulaC13H18BrF2N5O3
Molecular Weight410.22 g/mol
Exact Mass409.06
IUPAC Name3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1COC(F)F.NC(=O)c1c(N)n[nH]c1Br
InChIInChI=1S/C9H13F2NO2.C4H5BrN4O/c1-2-8(13)12-5-3-4-7(12)6-14-9(10)11;5-2-1(4(7)10)3(6)9-8-2/h2,7,9H,1,3-6H2;(H2,7,10)(H3,6,8,9)
InChIKeyUFPHTNMJPLRYIX-UHFFFAOYSA-N
XLogP1.26
TPSA127.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.22
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 162381555) is 3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1COC(F)F.NC(=O)c1c(N)n[nH]c1Br.
What is the InChIKey of 3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is UFPHTNMJPLRYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO2.C4H5BrN4O/c1-2-8(13)12-5-3-4-7(12)6-14-9(10)11;5-2-1(4(7)10)3(6)9-8-2/h2,7,9H,1,3-6H2;(H2,7,10)(H3,6,8,9).
What are the key properties of 3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 410.22 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162381555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).