3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride

C10H18BrCl2N5O2 — CID 162380607

IUPAC3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.NC(=O)c1c(Br)nn([C@H]2CCNC2)c1NCCO
InChIInChI=1S/C10H16BrN5O2.2ClH/c11-8-7(9(12)18)10(14-3-4-17)16(15-8)6-1-2-13-5-6;;/h6,13-14,17H,1-5H2,(H2,12,18);2*1H/t6-;;/m0../s1
InChIKeyRCSNGVOTAJKQRX-ILKKLZGPSA-N
MW391.10 g/mol
LogP0.53
Rot. Bonds5

About 3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride

3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride (PubChem CID 162380607) has the molecular formula C10H18BrCl2N5O2 and a molecular weight of 391.10 g/mol. Its IUPAC name is 3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride
PubChem CID162380607
Molecular FormulaC10H18BrCl2N5O2
Molecular Weight391.10 g/mol
Exact Mass389.00
IUPAC Name3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.NC(=O)c1c(Br)nn([C@H]2CCNC2)c1NCCO
InChIInChI=1S/C10H16BrN5O2.2ClH/c11-8-7(9(12)18)10(14-3-4-17)16(15-8)6-1-2-13-5-6;;/h6,13-14,17H,1-5H2,(H2,12,18);2*1H/t6-;;/m0../s1
InChIKeyRCSNGVOTAJKQRX-ILKKLZGPSA-N
XLogP0.53
TPSA105.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.10
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380808
3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162380922
3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride
CID 162381003
3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162381004
3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;dihydrochloride
CID 162381127
3-Bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
CID 162381159

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride?
The IUPAC name of 3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride (CID 162380607) is 3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for 3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride?
The canonical SMILES for 3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride is Cl.Cl.NC(=O)c1c(Br)nn([C@H]2CCNC2)c1NCCO.
What is the InChIKey of 3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride?
The InChIKey is RCSNGVOTAJKQRX-ILKKLZGPSA-N. The full InChI is InChI=1S/C10H16BrN5O2.2ClH/c11-8-7(9(12)18)10(14-3-4-17)16(15-8)6-1-2-13-5-6;;/h6,13-14,17H,1-5H2,(H2,12,18);2*1H/t6-;;/m0../s1.
What are the key properties of 3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride?
3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride has a molecular weight of 391.10 g/mol, XLogP of 0.53, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 162380607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).