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

C17H24BrN5O3 — CID 162381680

IUPAC3-bromo-5-(cyclopropylmethylamino)-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)c2NCC2CC2)C[C@@H]1COC
InChIInChI=1S/C17H24BrN5O3/c1-3-13(24)22-8-11(6-12(22)9-26-2)23-17(20-7-10-4-5-10)14(16(19)25)15(18)21-23/h3,10-12,20H,1,4-9H2,2H3,(H2,19,25)/t11-,12+/m0/s1
InChIKeyXGIYAXZAXFNWLX-NWDGAFQWSA-N
MW426.32 g/mol
LogP1.54
Rot. Bonds8

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

3-bromo-5-(cyclopropylmethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 162381680) has the molecular formula C17H24BrN5O3 and a molecular weight of 426.32 g/mol. Its IUPAC name is 3-bromo-5-(cyclopropylmethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-bromo-5-(cyclopropylmethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID162381680
Molecular FormulaC17H24BrN5O3
Molecular Weight426.32 g/mol
Exact Mass425.11
IUPAC Name3-bromo-5-(cyclopropylmethylamino)-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)c2NCC2CC2)C[C@@H]1COC
InChIInChI=1S/C17H24BrN5O3/c1-3-13(24)22-8-11(6-12(22)9-26-2)23-17(20-7-10-4-5-10)14(16(19)25)15(18)21-23/h3,10-12,20H,1,4-9H2,2H3,(H2,19,25)/t11-,12+/m0/s1
InChIKeyXGIYAXZAXFNWLX-NWDGAFQWSA-N
XLogP1.54
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-bromo-5-(cyclopropylmethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]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-5-(cyclopropylmethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-bromo-5-(cyclopropylmethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (CID 162381680) is 3-bromo-5-(cyclopropylmethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-bromo-5-(cyclopropylmethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-bromo-5-(cyclopropylmethylamino)-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)c2NCC2CC2)C[C@@H]1COC.
What is the InChIKey of 3-bromo-5-(cyclopropylmethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is XGIYAXZAXFNWLX-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H24BrN5O3/c1-3-13(24)22-8-11(6-12(22)9-26-2)23-17(20-7-10-4-5-10)14(16(19)25)15(18)21-23/h3,10-12,20H,1,4-9H2,2H3,(H2,19,25)/t11-,12+/m0/s1.
What are the key properties of 3-bromo-5-(cyclopropylmethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
3-bromo-5-(cyclopropylmethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 426.32 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(cyclopropylmethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 162381680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).