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

C12H20BrN5O3 — CID 162381763

IUPAC3-bromo-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESCOC[C@H]1C[C@H](n2nc(Br)c(C(N)=O)c2NCCO)CN1
InChIInChI=1S/C12H20BrN5O3/c1-21-6-7-4-8(5-16-7)18-12(15-2-3-19)9(11(14)20)10(13)17-18/h7-8,15-16,19H,2-6H2,1H3,(H2,14,20)/t7-,8+/m1/s1
InChIKeyYCSXKYNDILTTRK-SFYZADRCSA-N
MW362.23 g/mol
LogP-0.30
Rot. Bonds7

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

3-bromo-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 162381763) has the molecular formula C12H20BrN5O3 and a molecular weight of 362.23 g/mol. Its IUPAC name is 3-bromo-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-bromo-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID162381763
Molecular FormulaC12H20BrN5O3
Molecular Weight362.23 g/mol
Exact Mass361.07
IUPAC Name3-bromo-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESCOC[C@H]1C[C@H](n2nc(Br)c(C(N)=O)c2NCCO)CN1
InChIInChI=1S/C12H20BrN5O3/c1-21-6-7-4-8(5-16-7)18-12(15-2-3-19)9(11(14)20)10(13)17-18/h7-8,15-16,19H,2-6H2,1H3,(H2,14,20)/t7-,8+/m1/s1
InChIKeyYCSXKYNDILTTRK-SFYZADRCSA-N
XLogP-0.30
TPSA114.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-bromo-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide (CID 162381763) is 3-bromo-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-bromo-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-bromo-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide is COC[C@H]1C[C@H](n2nc(Br)c(C(N)=O)c2NCCO)CN1.
What is the InChIKey of 3-bromo-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is YCSXKYNDILTTRK-SFYZADRCSA-N. The full InChI is InChI=1S/C12H20BrN5O3/c1-21-6-7-4-8(5-16-7)18-12(15-2-3-19)9(11(14)20)10(13)17-18/h7-8,15-16,19H,2-6H2,1H3,(H2,14,20)/t7-,8+/m1/s1.
What are the key properties of 3-bromo-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide?
3-bromo-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 362.23 g/mol, XLogP of -0.30, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-hydroxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 162381763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).