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

C16H28BrClN6O3 — CID 162381170

IUPAC3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide;hydrochloride
SMILESCOC[C@H]1C[C@H](n2nc(Br)c(C(N)=O)c2NCCN2CCOCC2)CN1.Cl
InChIInChI=1S/C16H27BrN6O3.ClH/c1-25-10-11-8-12(9-20-11)23-16(13(15(18)24)14(17)21-23)19-2-3-22-4-6-26-7-5-22;/h11-12,19-20H,2-10H2,1H3,(H2,18,24);1H/t11-,12+;/m1./s1
InChIKeyPBZHRXSZZZVFPG-LYCTWNKOSA-N
MW467.80 g/mol
LogP0.46
Rot. Bonds8

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

3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide;hydrochloride (PubChem CID 162381170) has the molecular formula C16H28BrClN6O3 and a molecular weight of 467.80 g/mol. Its IUPAC name is 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide;hydrochloride
PubChem CID162381170
Molecular FormulaC16H28BrClN6O3
Molecular Weight467.80 g/mol
Exact Mass466.11
IUPAC Name3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide;hydrochloride
SMILESCOC[C@H]1C[C@H](n2nc(Br)c(C(N)=O)c2NCCN2CCOCC2)CN1.Cl
InChIInChI=1S/C16H27BrN6O3.ClH/c1-25-10-11-8-12(9-20-11)23-16(13(15(18)24)14(17)21-23)19-2-3-22-4-6-26-7-5-22;/h11-12,19-20H,2-10H2,1H3,(H2,18,24);1H/t11-,12+;/m1./s1
InChIKeyPBZHRXSZZZVFPG-LYCTWNKOSA-N
XLogP0.46
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.80
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-amino-3-bromo-1-[(3S,5R)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 164780268
3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride
CID 162380607
3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380608
tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380642
3-bromo-5-(2-methoxyethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380647
tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 162380650
tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 162380742
3-bromo-5-(2-morpholin-4-ylethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380800
3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380808
tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380845
3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162380922
tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(2-hydroxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380991

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide;hydrochloride?
The IUPAC name of 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide;hydrochloride (CID 162381170) is 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide;hydrochloride is COC[C@H]1C[C@H](n2nc(Br)c(C(N)=O)c2NCCN2CCOCC2)CN1.Cl.
What is the InChIKey of 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide;hydrochloride?
The InChIKey is PBZHRXSZZZVFPG-LYCTWNKOSA-N. The full InChI is InChI=1S/C16H27BrN6O3.ClH/c1-25-10-11-8-12(9-20-11)23-16(13(15(18)24)14(17)21-23)19-2-3-22-4-6-26-7-5-22;/h11-12,19-20H,2-10H2,1H3,(H2,18,24);1H/t11-,12+;/m1./s1.
What are the key properties of 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide;hydrochloride?
3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide;hydrochloride has a molecular weight of 467.80 g/mol, XLogP of 0.46, 8 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-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 162381170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).