3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride

C13H23BrClN5O3 — CID 162381384

IUPAC3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride
SMILESCOCCNc1c(C(N)=O)c(Br)nn1[C@@H]1CN[C@@H](COC)C1.Cl
InChIInChI=1S/C13H22BrN5O3.ClH/c1-21-4-3-16-13-10(12(15)20)11(14)18-19(13)9-5-8(7-22-2)17-6-9;/h8-9,16-17H,3-7H2,1-2H3,(H2,15,20);1H/t8-,9+;/m1./s1
InChIKeyDAQBDRNIHKAROO-RJUBDTSPSA-N
MW412.72 g/mol
LogP0.77
Rot. Bonds8

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

3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride (PubChem CID 162381384) has the molecular formula C13H23BrClN5O3 and a molecular weight of 412.72 g/mol. Its IUPAC name is 3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride
PubChem CID162381384
Molecular FormulaC13H23BrClN5O3
Molecular Weight412.72 g/mol
Exact Mass411.07
IUPAC Name3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride
SMILESCOCCNc1c(C(N)=O)c(Br)nn1[C@@H]1CN[C@@H](COC)C1.Cl
InChIInChI=1S/C13H22BrN5O3.ClH/c1-21-4-3-16-13-10(12(15)20)11(14)18-19(13)9-5-8(7-22-2)17-6-9;/h8-9,16-17H,3-7H2,1-2H3,(H2,15,20);1H/t8-,9+;/m1./s1
InChIKeyDAQBDRNIHKAROO-RJUBDTSPSA-N
XLogP0.77
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.72
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride?
The IUPAC name of 3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride (CID 162381384) is 3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for 3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride is COCCNc1c(C(N)=O)c(Br)nn1[C@@H]1CN[C@@H](COC)C1.Cl.
What is the InChIKey of 3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride?
The InChIKey is DAQBDRNIHKAROO-RJUBDTSPSA-N. The full InChI is InChI=1S/C13H22BrN5O3.ClH/c1-21-4-3-16-13-10(12(15)20)11(14)18-19(13)9-5-8(7-22-2)17-6-9;/h8-9,16-17H,3-7H2,1-2H3,(H2,15,20);1H/t8-,9+;/m1./s1.
What are the key properties of 3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride?
3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride has a molecular weight of 412.72 g/mol, XLogP of 0.77, 8 rotatable bonds, 3 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)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 162381384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).