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

C15H26BrClN6O2 — CID 162381003

IUPAC3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride
SMILESCl.NC(=O)c1c(Br)nn([C@H]2CCNC2)c1NCCCN1CCOCC1
InChIInChI=1S/C15H25BrN6O2.ClH/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);1H/t11-;/m0./s1
InChIKeyDKBJYNUHLPKWAE-MERQFXBCSA-N
MW437.77 g/mol
LogP0.83
Rot. Bonds7

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

3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride (PubChem CID 162381003) has the molecular formula C15H26BrClN6O2 and a molecular weight of 437.77 g/mol. Its IUPAC name is 3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride
PubChem CID162381003
Molecular FormulaC15H26BrClN6O2
Molecular Weight437.77 g/mol
Exact Mass436.10
IUPAC Name3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride
SMILESCl.NC(=O)c1c(Br)nn([C@H]2CCNC2)c1NCCCN1CCOCC1
InChIInChI=1S/C15H25BrN6O2.ClH/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);1H/t11-;/m0./s1
InChIKeyDKBJYNUHLPKWAE-MERQFXBCSA-N
XLogP0.83
TPSA97.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.77
LogP ≤ 50.83
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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride?
The IUPAC name of 3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride (CID 162381003) is 3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for 3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride is Cl.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;hydrochloride?
The InChIKey is DKBJYNUHLPKWAE-MERQFXBCSA-N. The full InChI is InChI=1S/C15H25BrN6O2.ClH/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);1H/t11-;/m0./s1.
What are the key properties of 3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride?
3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride has a molecular weight of 437.77 g/mol, XLogP of 0.83, 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;hydrochloride is sourced from PubChem (CID 162381003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).