5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one

C14H24BrN5O2 — CID 162380772

IUPAC5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.CC.CNc1n[nH]c(Br)c1C(N)=O
InChIInChI=1S/C7H11NO.C5H7BrN4O.C2H6/c1-2-7(9)8-5-3-4-6-8;1-8-5-2(4(7)11)3(6)9-10-5;1-2/h2H,1,3-6H2;1H3,(H2,7,11)(H2,8,9,10);1-2H3
InChIKeyCMQKOVXHZCTFBC-UHFFFAOYSA-N
MW374.28 g/mol
LogP2.13
Rot. Bonds3

About 5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one

5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 162380772) has the molecular formula C14H24BrN5O2 and a molecular weight of 374.28 g/mol. Its IUPAC name is 5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID162380772
Molecular FormulaC14H24BrN5O2
Molecular Weight374.28 g/mol
Exact Mass373.11
IUPAC Name5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.CC.CNc1n[nH]c(Br)c1C(N)=O
InChIInChI=1S/C7H11NO.C5H7BrN4O.C2H6/c1-2-7(9)8-5-3-4-6-8;1-8-5-2(4(7)11)3(6)9-10-5;1-2/h2H,1,3-6H2;1H3,(H2,7,11)(H2,8,9,10);1-2H3
InChIKeyCMQKOVXHZCTFBC-UHFFFAOYSA-N
XLogP2.13
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of 5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one (CID 162380772) is 5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for 5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one is C=CC(=O)N1CCCC1.CC.CNc1n[nH]c(Br)c1C(N)=O.
What is the InChIKey of 5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is CMQKOVXHZCTFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO.C5H7BrN4O.C2H6/c1-2-7(9)8-5-3-4-6-8;1-8-5-2(4(7)11)3(6)9-10-5;1-2/h2H,1,3-6H2;1H3,(H2,7,11)(H2,8,9,10);1-2H3.
What are the key properties of 5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one?
5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 374.28 g/mol, XLogP of 2.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 162380772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).