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

C19H32BrN5O3 — CID 162381393

IUPAC5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1COC.CC.NC(=O)c1c(NCC2CC2)n[nH]c1Br
InChIInChI=1S/C9H15NO2.C8H11BrN4O.C2H6/c1-3-9(11)10-6-4-5-8(10)7-12-2;9-6-5(7(10)14)8(13-12-6)11-3-4-1-2-4;1-2/h3,8H,1,4-7H2,2H3;4H,1-3H2,(H2,10,14)(H2,11,12,13);1-2H3
InChIKeyJZJRLNDZJAURFG-UHFFFAOYSA-N
MW458.40 g/mol
LogP2.93
Rot. Bonds7

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

5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 162381393) has the molecular formula C19H32BrN5O3 and a molecular weight of 458.40 g/mol. Its IUPAC name is 5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID162381393
Molecular FormulaC19H32BrN5O3
Molecular Weight458.40 g/mol
Exact Mass457.17
IUPAC Name5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1COC.CC.NC(=O)c1c(NCC2CC2)n[nH]c1Br
InChIInChI=1S/C9H15NO2.C8H11BrN4O.C2H6/c1-3-9(11)10-6-4-5-8(10)7-12-2;9-6-5(7(10)14)8(13-12-6)11-3-4-1-2-4;1-2/h3,8H,1,4-7H2,2H3;4H,1-3H2,(H2,10,14)(H2,11,12,13);1-2H3
InChIKeyJZJRLNDZJAURFG-UHFFFAOYSA-N
XLogP2.93
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 52.93
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 5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 162381393) is 5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1COC.CC.NC(=O)c1c(NCC2CC2)n[nH]c1Br.
What is the InChIKey of 5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is JZJRLNDZJAURFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2.C8H11BrN4O.C2H6/c1-3-9(11)10-6-4-5-8(10)7-12-2;9-6-5(7(10)14)8(13-12-6)11-3-4-1-2-4;1-2/h3,8H,1,4-7H2,2H3;4H,1-3H2,(H2,10,14)(H2,11,12,13);1-2H3.
What are the key properties of 5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 458.40 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162381393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).