3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

C16H24BrN5O4 — CID 162381366

IUPAC3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(Br)c(C(N)=O)c2NCCOC)C[C@@H]1COC
InChIInChI=1S/C16H24BrN5O4/c1-4-12(23)21-8-10(7-11(21)9-26-3)22-16(19-5-6-25-2)13(15(18)24)14(17)20-22/h4,10-11,19H,1,5-9H2,2-3H3,(H2,18,24)/t10-,11+/m0/s1
InChIKeyLHYLVYWFFTXVAU-WDEREUQCSA-N
MW430.30 g/mol
LogP0.78
Rot. Bonds9

About 3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 162381366) has the molecular formula C16H24BrN5O4 and a molecular weight of 430.30 g/mol. Its IUPAC name is 3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID162381366
Molecular FormulaC16H24BrN5O4
Molecular Weight430.30 g/mol
Exact Mass429.10
IUPAC Name3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(Br)c(C(N)=O)c2NCCOC)C[C@@H]1COC
InChIInChI=1S/C16H24BrN5O4/c1-4-12(23)21-8-10(7-11(21)9-26-3)22-16(19-5-6-25-2)13(15(18)24)14(17)20-22/h4,10-11,19H,1,5-9H2,2-3H3,(H2,18,24)/t10-,11+/m0/s1
InChIKeyLHYLVYWFFTXVAU-WDEREUQCSA-N
XLogP0.78
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (CID 162381366) is 3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1C[C@@H](n2nc(Br)c(C(N)=O)c2NCCOC)C[C@@H]1COC.
What is the InChIKey of 3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is LHYLVYWFFTXVAU-WDEREUQCSA-N. The full InChI is InChI=1S/C16H24BrN5O4/c1-4-12(23)21-8-10(7-11(21)9-26-3)22-16(19-5-6-25-2)13(15(18)24)14(17)20-22/h4,10-11,19H,1,5-9H2,2-3H3,(H2,18,24)/t10-,11+/m0/s1.
What are the key properties of 3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 430.30 g/mol, XLogP of 0.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 162381366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).