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

C17H29BrN6O3 — CID 162381344

IUPAC3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide
SMILESCOC[C@H]1C[C@H](n2nc(Br)c(C(N)=O)c2NCCCN2CCOCC2)CN1
InChIInChI=1S/C17H29BrN6O3/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)/t12-,13+/m1/s1
InChIKeyPVPWWQTYSPUWSB-OLZOCXBDSA-N
MW445.36 g/mol
LogP0.43
Rot. Bonds9

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

3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide (PubChem CID 162381344) has the molecular formula C17H29BrN6O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide
PubChem CID162381344
Molecular FormulaC17H29BrN6O3
Molecular Weight445.36 g/mol
Exact Mass444.15
IUPAC Name3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide
SMILESCOC[C@H]1C[C@H](n2nc(Br)c(C(N)=O)c2NCCCN2CCOCC2)CN1
InChIInChI=1S/C17H29BrN6O3/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)/t12-,13+/m1/s1
InChIKeyPVPWWQTYSPUWSB-OLZOCXBDSA-N
XLogP0.43
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 50.43
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?
The IUPAC name of 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide (CID 162381344) is 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide?
The canonical SMILES for 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide is COC[C@H]1C[C@H](n2nc(Br)c(C(N)=O)c2NCCCN2CCOCC2)CN1.
What is the InChIKey of 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide?
The InChIKey is PVPWWQTYSPUWSB-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H29BrN6O3/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)/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?
3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide has a molecular weight of 445.36 g/mol, XLogP of 0.43, 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 is sourced from PubChem (CID 162381344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).