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

C15H25BrN6O2 — CID 162381004

IUPAC3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1c(Br)nn([C@H]2CCNC2)c1NCCCN1CCOCC1
InChIInChI=1S/C15H25BrN6O2/c16-13-12(14(17)23)15(22(20-13)11-2-4-18-10-11)19-3-1-5-21-6-8-24-9-7-21/h11,18-19H,1-10H2,(H2,17,23)/t11-/m0/s1
InChIKeyKVOLMLTWTCCKRT-NSHDSACASA-N
MW401.31 g/mol
LogP0.41
Rot. Bonds7

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

3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 162381004) has the molecular formula C15H25BrN6O2 and a molecular weight of 401.31 g/mol. Its IUPAC name is 3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID162381004
Molecular FormulaC15H25BrN6O2
Molecular Weight401.31 g/mol
Exact Mass400.12
IUPAC Name3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1c(Br)nn([C@H]2CCNC2)c1NCCCN1CCOCC1
InChIInChI=1S/C15H25BrN6O2/c16-13-12(14(17)23)15(22(20-13)11-2-4-18-10-11)19-3-1-5-21-6-8-24-9-7-21/h11,18-19H,1-10H2,(H2,17,23)/t11-/m0/s1
InChIKeyKVOLMLTWTCCKRT-NSHDSACASA-N
XLogP0.41
TPSA97.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide (CID 162381004) is 3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide is NC(=O)c1c(Br)nn([C@H]2CCNC2)c1NCCCN1CCOCC1.
What is the InChIKey of 3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is KVOLMLTWTCCKRT-NSHDSACASA-N. The full InChI is InChI=1S/C15H25BrN6O2/c16-13-12(14(17)23)15(22(20-13)11-2-4-18-10-11)19-3-1-5-21-6-8-24-9-7-21/h11,18-19H,1-10H2,(H2,17,23)/t11-/m0/s1.
What are the key properties of 3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide?
3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 401.31 g/mol, XLogP of 0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 162381004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).