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

C13H20BrN5O3 — CID 162381537

IUPAC3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1COC.NC(=O)c1c(N)n[nH]c1Br
InChIInChI=1S/C9H15NO2.C4H5BrN4O/c1-3-9(11)10-6-4-5-8(10)7-12-2;5-2-1(4(7)10)3(6)9-8-2/h3,8H,1,4-7H2,2H3;(H2,7,10)(H3,6,8,9)
InChIKeyNZHLMZYQTCUYGP-UHFFFAOYSA-N
MW374.24 g/mol
LogP0.66
Rot. Bonds4

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

3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 162381537) has the molecular formula C13H20BrN5O3 and a molecular weight of 374.24 g/mol. Its IUPAC name is 3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID162381537
Molecular FormulaC13H20BrN5O3
Molecular Weight374.24 g/mol
Exact Mass373.07
IUPAC Name3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1COC.NC(=O)c1c(N)n[nH]c1Br
InChIInChI=1S/C9H15NO2.C4H5BrN4O/c1-3-9(11)10-6-4-5-8(10)7-12-2;5-2-1(4(7)10)3(6)9-8-2/h3,8H,1,4-7H2,2H3;(H2,7,10)(H3,6,8,9)
InChIKeyNZHLMZYQTCUYGP-UHFFFAOYSA-N
XLogP0.66
TPSA127.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 50.66
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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Related Compounds

5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162380723
3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(1-hydroxyethyl)-4-methylsulfanylpyrrolidin-1-yl]prop-2-en-1-one
CID 162380877
5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162380912
5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162380996
5-Amino-3-bromo-1-methylpyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162381367
5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162381393
5-amino-3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162381459
3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(difluoromethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162381555
5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162381728

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 162381537) is 3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1COC.NC(=O)c1c(N)n[nH]c1Br.
What is the InChIKey of 3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is NZHLMZYQTCUYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2.C4H5BrN4O/c1-3-9(11)10-6-4-5-8(10)7-12-2;5-2-1(4(7)10)3(6)9-8-2/h3,8H,1,4-7H2,2H3;(H2,7,10)(H3,6,8,9).
What are the key properties of 3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
3-amino-5-bromo-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 374.24 g/mol, XLogP of 0.66, 4 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-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162381537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).