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

C14H22BrN5O3S — CID 162380877

IUPAC3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(1-hydroxyethyl)-4-methylsulfanylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(SC)CC1C(C)O.NC(=O)c1c(N)n[nH]c1Br
InChIInChI=1S/C10H17NO2S.C4H5BrN4O/c1-4-10(13)11-6-8(14-3)5-9(11)7(2)12;5-2-1(4(7)10)3(6)9-8-2/h4,7-9,12H,1,5-6H2,2-3H3;(H2,7,10)(H3,6,8,9)
InChIKeyNPGZPHVLMABAML-UHFFFAOYSA-N
MW420.33 g/mol
LogP0.74
Rot. Bonds4

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

3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(1-hydroxyethyl)-4-methylsulfanylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 162380877) has the molecular formula C14H22BrN5O3S and a molecular weight of 420.33 g/mol. Its IUPAC name is 3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(1-hydroxyethyl)-4-methylsulfanylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(1-hydroxyethyl)-4-methylsulfanylpyrrolidin-1-yl]prop-2-en-1-one
PubChem CID162380877
Molecular FormulaC14H22BrN5O3S
Molecular Weight420.33 g/mol
Exact Mass419.06
IUPAC Name3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(1-hydroxyethyl)-4-methylsulfanylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(SC)CC1C(C)O.NC(=O)c1c(N)n[nH]c1Br
InChIInChI=1S/C10H17NO2S.C4H5BrN4O/c1-4-10(13)11-6-8(14-3)5-9(11)7(2)12;5-2-1(4(7)10)3(6)9-8-2/h4,7-9,12H,1,5-6H2,2-3H3;(H2,7,10)(H3,6,8,9)
InChIKeyNPGZPHVLMABAML-UHFFFAOYSA-N
XLogP0.74
TPSA138.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162381537
3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-pyrrolidin-2-ylethanol
CID 162381883

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(1-hydroxyethyl)-4-methylsulfanylpyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(1-hydroxyethyl)-4-methylsulfanylpyrrolidin-1-yl]prop-2-en-1-one (CID 162380877) is 3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(1-hydroxyethyl)-4-methylsulfanylpyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(1-hydroxyethyl)-4-methylsulfanylpyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(1-hydroxyethyl)-4-methylsulfanylpyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(SC)CC1C(C)O.NC(=O)c1c(N)n[nH]c1Br.
What is the InChIKey of 3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(1-hydroxyethyl)-4-methylsulfanylpyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is NPGZPHVLMABAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S.C4H5BrN4O/c1-4-10(13)11-6-8(14-3)5-9(11)7(2)12;5-2-1(4(7)10)3(6)9-8-2/h4,7-9,12H,1,5-6H2,2-3H3;(H2,7,10)(H3,6,8,9).
What are the key properties of 3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(1-hydroxyethyl)-4-methylsulfanylpyrrolidin-1-yl]prop-2-en-1-one?
3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(1-hydroxyethyl)-4-methylsulfanylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 420.33 g/mol, XLogP of 0.74, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(1-hydroxyethyl)-4-methylsulfanylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162380877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).