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

C19H29BrN6O4 — CID 162381213

IUPAC3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(Br)c(C(N)=O)c2NCCN2CCOCC2)C[C@@H]1COC
InChIInChI=1S/C19H29BrN6O4/c1-3-15(27)25-11-13(10-14(25)12-29-2)26-19(16(18(21)28)17(20)23-26)22-4-5-24-6-8-30-9-7-24/h3,13-14,22H,1,4-12H2,2H3,(H2,21,28)/t13-,14+/m0/s1
InChIKeyBWJBCIGLVDDFNF-UONOGXRCSA-N
MW485.38 g/mol
LogP0.46
Rot. Bonds9

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

3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide (PubChem CID 162381213) has the molecular formula C19H29BrN6O4 and a molecular weight of 485.38 g/mol. Its IUPAC name is 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide
PubChem CID162381213
Molecular FormulaC19H29BrN6O4
Molecular Weight485.38 g/mol
Exact Mass484.14
IUPAC Name3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(Br)c(C(N)=O)c2NCCN2CCOCC2)C[C@@H]1COC
InChIInChI=1S/C19H29BrN6O4/c1-3-15(27)25-11-13(10-14(25)12-29-2)26-19(16(18(21)28)17(20)23-26)22-4-5-24-6-8-30-9-7-24/h3,13-14,22H,1,4-12H2,2H3,(H2,21,28)/t13-,14+/m0/s1
InChIKeyBWJBCIGLVDDFNF-UONOGXRCSA-N
XLogP0.46
TPSA114.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide?
The IUPAC name of 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide (CID 162381213) is 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide?
The canonical SMILES for 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide is C=CC(=O)N1C[C@@H](n2nc(Br)c(C(N)=O)c2NCCN2CCOCC2)C[C@@H]1COC.
What is the InChIKey of 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide?
The InChIKey is BWJBCIGLVDDFNF-UONOGXRCSA-N. The full InChI is InChI=1S/C19H29BrN6O4/c1-3-15(27)25-11-13(10-14(25)12-29-2)26-19(16(18(21)28)17(20)23-26)22-4-5-24-6-8-30-9-7-24/h3,13-14,22H,1,4-12H2,2H3,(H2,21,28)/t13-,14+/m0/s1.
What are the key properties of 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide?
3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide has a molecular weight of 485.38 g/mol, XLogP of 0.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 162381213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).