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

C17H30BrClN6O3 — CID 162381343

IUPAC3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide;hydrochloride
SMILESCOC[C@H]1C[C@H](n2nc(Br)c(C(N)=O)c2NCCCN2CCOCC2)CN1.Cl
InChIInChI=1S/C17H29BrN6O3.ClH/c1-26-11-12-9-13(10-21-12)24-17(14(16(19)25)15(18)22-24)20-3-2-4-23-5-7-27-8-6-23;/h12-13,20-21H,2-11H2,1H3,(H2,19,25);1H/t12-,13+;/m1./s1
InChIKeyDKTYAEWITISGET-KZCZEQIWSA-N
MW481.82 g/mol
LogP0.85
Rot. Bonds9

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

3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide;hydrochloride (PubChem CID 162381343) has the molecular formula C17H30BrClN6O3 and a molecular weight of 481.82 g/mol. Its IUPAC name is 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide;hydrochloride
PubChem CID162381343
Molecular FormulaC17H30BrClN6O3
Molecular Weight481.82 g/mol
Exact Mass480.13
IUPAC Name3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide;hydrochloride
SMILESCOC[C@H]1C[C@H](n2nc(Br)c(C(N)=O)c2NCCCN2CCOCC2)CN1.Cl
InChIInChI=1S/C17H29BrN6O3.ClH/c1-26-11-12-9-13(10-21-12)24-17(14(16(19)25)15(18)22-24)20-3-2-4-23-5-7-27-8-6-23;/h12-13,20-21H,2-11H2,1H3,(H2,19,25);1H/t12-,13+;/m1./s1
InChIKeyDKTYAEWITISGET-KZCZEQIWSA-N
XLogP0.85
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.82
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide;hydrochloride?
The IUPAC name of 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide;hydrochloride (CID 162381343) is 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide;hydrochloride is COC[C@H]1C[C@H](n2nc(Br)c(C(N)=O)c2NCCCN2CCOCC2)CN1.Cl.
What is the InChIKey of 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide;hydrochloride?
The InChIKey is DKTYAEWITISGET-KZCZEQIWSA-N. The full InChI is InChI=1S/C17H29BrN6O3.ClH/c1-26-11-12-9-13(10-21-12)24-17(14(16(19)25)15(18)22-24)20-3-2-4-23-5-7-27-8-6-23;/h12-13,20-21H,2-11H2,1H3,(H2,19,25);1H/t12-,13+;/m1./s1.
What are the key properties of 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide;hydrochloride?
3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide;hydrochloride has a molecular weight of 481.82 g/mol, XLogP of 0.85, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 162381343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).