3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

C18H27BrN6O3 — CID 162380808

IUPAC3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@H](n2nc(Br)c(C(N)=O)c2NCCCN2CCOCC2)C1
InChIInChI=1S/C18H27BrN6O3/c1-2-14(26)24-7-4-13(12-24)25-18(15(17(20)27)16(19)22-25)21-5-3-6-23-8-10-28-11-9-23/h2,13,21H,1,3-12H2,(H2,20,27)/t13-/m0/s1
InChIKeyCHXDUOUQJKQFQP-ZDUSSCGKSA-N
MW455.36 g/mol
LogP0.84
Rot. Bonds8

About 3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 162380808) has the molecular formula C18H27BrN6O3 and a molecular weight of 455.36 g/mol. Its IUPAC name is 3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID162380808
Molecular FormulaC18H27BrN6O3
Molecular Weight455.36 g/mol
Exact Mass454.13
IUPAC Name3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@H](n2nc(Br)c(C(N)=O)c2NCCCN2CCOCC2)C1
InChIInChI=1S/C18H27BrN6O3/c1-2-14(26)24-7-4-13(12-24)25-18(15(17(20)27)16(19)22-25)21-5-3-6-23-8-10-28-11-9-23/h2,13,21H,1,3-12H2,(H2,20,27)/t13-/m0/s1
InChIKeyCHXDUOUQJKQFQP-ZDUSSCGKSA-N
XLogP0.84
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (CID 162380808) is 3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CC[C@H](n2nc(Br)c(C(N)=O)c2NCCCN2CCOCC2)C1.
What is the InChIKey of 3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is CHXDUOUQJKQFQP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27BrN6O3/c1-2-14(26)24-7-4-13(12-24)25-18(15(17(20)27)16(19)22-25)21-5-3-6-23-8-10-28-11-9-23/h2,13,21H,1,3-12H2,(H2,20,27)/t13-/m0/s1.
What are the key properties of 3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 455.36 g/mol, XLogP of 0.84, 8 rotatable bonds, 2 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)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 162380808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).