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

C9H16BrCl2N5O — CID 162381357

IUPAC3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride
SMILESCNc1c(C(N)=O)c(Br)nn1[C@H]1CCNC1.Cl.Cl
InChIInChI=1S/C9H14BrN5O.2ClH/c1-12-9-6(8(11)16)7(10)14-15(9)5-2-3-13-4-5;;/h5,12-13H,2-4H2,1H3,(H2,11,16);2*1H/t5-;;/m0../s1
InChIKeyUGUDLNIPRDJVFL-XRIGFGBMSA-N
MW361.07 g/mol
LogP1.16
Rot. Bonds3

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

3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride (PubChem CID 162381357) has the molecular formula C9H16BrCl2N5O and a molecular weight of 361.07 g/mol. Its IUPAC name is 3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride
PubChem CID162381357
Molecular FormulaC9H16BrCl2N5O
Molecular Weight361.07 g/mol
Exact Mass358.99
IUPAC Name3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride
SMILESCNc1c(C(N)=O)c(Br)nn1[C@H]1CCNC1.Cl.Cl
InChIInChI=1S/C9H14BrN5O.2ClH/c1-12-9-6(8(11)16)7(10)14-15(9)5-2-3-13-4-5;;/h5,12-13H,2-4H2,1H3,(H2,11,16);2*1H/t5-;;/m0../s1
InChIKeyUGUDLNIPRDJVFL-XRIGFGBMSA-N
XLogP1.16
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.07
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-3-bromo-1-methyl-N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]pyrazole-4-carboxamide
CID 53539136
5-Amino-3-bromo-1-cyclopentylpyrazole-4-carboxamide
CID 129248362
5-Amino-3-bromo-1-isopropyl-1H-pyrazole-4-carboxamide
CID 130067081
tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(methylamino)-1H-pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 132352812
tert-butyl (S)-3-(5-amino-3-bromo-4-carbamoyl-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate
CID 138734878
Tert-butyl 3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylate
CID 138734879
(3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylic acid
CID 139343029
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
3-bromo-5-(cyclopropylmethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380639
3-bromo-5-(2-methoxyethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380647
3-bromo-5-(2-morpholin-4-ylethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380800

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride?
The IUPAC name of 3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride (CID 162381357) is 3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for 3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride?
The canonical SMILES for 3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride is CNc1c(C(N)=O)c(Br)nn1[C@H]1CCNC1.Cl.Cl.
What is the InChIKey of 3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride?
The InChIKey is UGUDLNIPRDJVFL-XRIGFGBMSA-N. The full InChI is InChI=1S/C9H14BrN5O.2ClH/c1-12-9-6(8(11)16)7(10)14-15(9)5-2-3-13-4-5;;/h5,12-13H,2-4H2,1H3,(H2,11,16);2*1H/t5-;;/m0../s1.
What are the key properties of 3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride?
3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride has a molecular weight of 361.07 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 162381357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).