3-bromo-5-(2-morpholin-4-ylethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide

C14H23BrN6O2 — CID 162380800

IUPAC3-bromo-5-(2-morpholin-4-ylethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1c(Br)nn([C@H]2CCNC2)c1NCCN1CCOCC1
InChIInChI=1S/C14H23BrN6O2/c15-12-11(13(16)22)14(21(19-12)10-1-2-17-9-10)18-3-4-20-5-7-23-8-6-20/h10,17-18H,1-9H2,(H2,16,22)/t10-/m0/s1
InChIKeyXLFRGMGJCYJDMA-JTQLQIEISA-N
MW387.28 g/mol
LogP0.02
Rot. Bonds6

About 3-bromo-5-(2-morpholin-4-ylethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide

3-bromo-5-(2-morpholin-4-ylethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 162380800) has the molecular formula C14H23BrN6O2 and a molecular weight of 387.28 g/mol. Its IUPAC name is 3-bromo-5-(2-morpholin-4-ylethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-bromo-5-(2-morpholin-4-ylethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID162380800
Molecular FormulaC14H23BrN6O2
Molecular Weight387.28 g/mol
Exact Mass386.11
IUPAC Name3-bromo-5-(2-morpholin-4-ylethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1c(Br)nn([C@H]2CCNC2)c1NCCN1CCOCC1
InChIInChI=1S/C14H23BrN6O2/c15-12-11(13(16)22)14(21(19-12)10-1-2-17-9-10)18-3-4-20-5-7-23-8-6-20/h10,17-18H,1-9H2,(H2,16,22)/t10-/m0/s1
InChIKeyXLFRGMGJCYJDMA-JTQLQIEISA-N
XLogP0.02
TPSA97.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-3-bromo-1-[(3S,5R)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 164780268
tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(methylamino)-1H-pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 132352812
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
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-(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
5-bromo-3-(3-morpholin-4-ylpropylamino)-1H-pyrazole-4-carboxamide;pyrrolidine
CID 162380891

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-morpholin-4-ylethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-bromo-5-(2-morpholin-4-ylethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide (CID 162380800) is 3-bromo-5-(2-morpholin-4-ylethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-bromo-5-(2-morpholin-4-ylethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-bromo-5-(2-morpholin-4-ylethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide is NC(=O)c1c(Br)nn([C@H]2CCNC2)c1NCCN1CCOCC1.
What is the InChIKey of 3-bromo-5-(2-morpholin-4-ylethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is XLFRGMGJCYJDMA-JTQLQIEISA-N. The full InChI is InChI=1S/C14H23BrN6O2/c15-12-11(13(16)22)14(21(19-12)10-1-2-17-9-10)18-3-4-20-5-7-23-8-6-20/h10,17-18H,1-9H2,(H2,16,22)/t10-/m0/s1.
What are the key properties of 3-bromo-5-(2-morpholin-4-ylethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide?
3-bromo-5-(2-morpholin-4-ylethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 387.28 g/mol, XLogP of 0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-morpholin-4-ylethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 162380800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).