3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

C15H22BrN5O3 — CID 162381120

IUPAC3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC=C(C)C(=O)N1C[C@@H](n2nc(Br)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C15H22BrN5O3/c1-8(2)15(23)20-6-9(5-10(20)7-24-4)21-14(18-3)11(13(17)22)12(16)19-21/h9-10,18H,1,5-7H2,2-4H3,(H2,17,22)/t9-,10+/m0/s1
InChIKeyIJSWLTJISITMTP-VHSXEESVSA-N
MW400.28 g/mol
LogP1.15
Rot. Bonds6

About 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 162381120) has the molecular formula C15H22BrN5O3 and a molecular weight of 400.28 g/mol. Its IUPAC name is 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
PubChem CID162381120
Molecular FormulaC15H22BrN5O3
Molecular Weight400.28 g/mol
Exact Mass399.09
IUPAC Name3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC=C(C)C(=O)N1C[C@@H](n2nc(Br)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C15H22BrN5O3/c1-8(2)15(23)20-6-9(5-10(20)7-24-4)21-14(18-3)11(13(17)22)12(16)19-21/h9-10,18H,1,5-7H2,2-4H3,(H2,17,22)/t9-,10+/m0/s1
InChIKeyIJSWLTJISITMTP-VHSXEESVSA-N
XLogP1.15
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 162381120) is 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is C=C(C)C(=O)N1C[C@@H](n2nc(Br)c(C(N)=O)c2NC)C[C@@H]1COC.
What is the InChIKey of 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is IJSWLTJISITMTP-VHSXEESVSA-N. The full InChI is InChI=1S/C15H22BrN5O3/c1-8(2)15(23)20-6-9(5-10(20)7-24-4)21-14(18-3)11(13(17)22)12(16)19-21/h9-10,18H,1,5-7H2,2-4H3,(H2,17,22)/t9-,10+/m0/s1.
What are the key properties of 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 400.28 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 162381120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).