3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;dihydrochloride

C11H20BrCl2N5O2 — CID 162381127

IUPAC3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;dihydrochloride
SMILESCNc1c(C(N)=O)c(Br)nn1[C@@H]1CN[C@@H](COC)C1.Cl.Cl
InChIInChI=1S/C11H18BrN5O2.2ClH/c1-14-11-8(10(13)18)9(12)16-17(11)7-3-6(5-19-2)15-4-7;;/h6-7,14-15H,3-5H2,1-2H3,(H2,13,18);2*1H/t6-,7+;;/m1../s1
InChIKeyXBTWWFSILUDCQN-VJBFUYBPSA-N
MW405.12 g/mol
LogP1.18
Rot. Bonds5

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

3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;dihydrochloride (PubChem CID 162381127) has the molecular formula C11H20BrCl2N5O2 and a molecular weight of 405.12 g/mol. Its IUPAC name is 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;dihydrochloride
PubChem CID162381127
Molecular FormulaC11H20BrCl2N5O2
Molecular Weight405.12 g/mol
Exact Mass403.02
IUPAC Name3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;dihydrochloride
SMILESCNc1c(C(N)=O)c(Br)nn1[C@@H]1CN[C@@H](COC)C1.Cl.Cl
InChIInChI=1S/C11H18BrN5O2.2ClH/c1-14-11-8(10(13)18)9(12)16-17(11)7-3-6(5-19-2)15-4-7;;/h6-7,14-15H,3-5H2,1-2H3,(H2,13,18);2*1H/t6-,7+;;/m1../s1
InChIKeyXBTWWFSILUDCQN-VJBFUYBPSA-N
XLogP1.18
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.12
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-3-bromo-1-[(5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380871
5-amino-3-bromo-1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 164034136
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
5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)pyrrolidine
CID 162380628
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
CID 162380654
CID 162380654
3-bromo-5-(2-morpholin-4-ylethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380800
tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380845

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;dihydrochloride?
The IUPAC name of 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;dihydrochloride (CID 162381127) is 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;dihydrochloride?
The canonical SMILES for 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;dihydrochloride is CNc1c(C(N)=O)c(Br)nn1[C@@H]1CN[C@@H](COC)C1.Cl.Cl.
What is the InChIKey of 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;dihydrochloride?
The InChIKey is XBTWWFSILUDCQN-VJBFUYBPSA-N. The full InChI is InChI=1S/C11H18BrN5O2.2ClH/c1-14-11-8(10(13)18)9(12)16-17(11)7-3-6(5-19-2)15-4-7;;/h6-7,14-15H,3-5H2,1-2H3,(H2,13,18);2*1H/t6-,7+;;/m1../s1.
What are the key properties of 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;dihydrochloride?
3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;dihydrochloride has a molecular weight of 405.12 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 162381127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).