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

C15H20BrN5O2 — CID 162380639

IUPAC3-bromo-5-(cyclopropylmethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@H](n2nc(Br)c(C(N)=O)c2NCC2CC2)C1
InChIInChI=1S/C15H20BrN5O2/c1-2-11(22)20-6-5-10(8-20)21-15(18-7-9-3-4-9)12(14(17)23)13(16)19-21/h2,9-10,18H,1,3-8H2,(H2,17,23)/t10-/m0/s1
InChIKeyZXEQPLPIWRMKHB-JTQLQIEISA-N
MW382.26 g/mol
LogP1.53
Rot. Bonds6

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

3-bromo-5-(cyclopropylmethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 162380639) has the molecular formula C15H20BrN5O2 and a molecular weight of 382.26 g/mol. Its IUPAC name is 3-bromo-5-(cyclopropylmethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-bromo-5-(cyclopropylmethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID162380639
Molecular FormulaC15H20BrN5O2
Molecular Weight382.26 g/mol
Exact Mass381.08
IUPAC Name3-bromo-5-(cyclopropylmethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@H](n2nc(Br)c(C(N)=O)c2NCC2CC2)C1
InChIInChI=1S/C15H20BrN5O2/c1-2-11(22)20-6-5-10(8-20)21-15(18-7-9-3-4-9)12(14(17)23)13(16)19-21/h2,9-10,18H,1,3-8H2,(H2,17,23)/t10-/m0/s1
InChIKeyZXEQPLPIWRMKHB-JTQLQIEISA-N
XLogP1.53
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(methylamino)-1H-pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 132352812
(3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylic acid
CID 139343029
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-(2-methoxyethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380647
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-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162381004
3-Bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
CID 162381159
5-Amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide
CID 162381299
3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride
CID 162381357
3-bromo-5-(2-methoxyethylamino)-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162381366

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(cyclopropylmethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-bromo-5-(cyclopropylmethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (CID 162380639) is 3-bromo-5-(cyclopropylmethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-bromo-5-(cyclopropylmethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-bromo-5-(cyclopropylmethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CC[C@H](n2nc(Br)c(C(N)=O)c2NCC2CC2)C1.
What is the InChIKey of 3-bromo-5-(cyclopropylmethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is ZXEQPLPIWRMKHB-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20BrN5O2/c1-2-11(22)20-6-5-10(8-20)21-15(18-7-9-3-4-9)12(14(17)23)13(16)19-21/h2,9-10,18H,1,3-8H2,(H2,17,23)/t10-/m0/s1.
What are the key properties of 3-bromo-5-(cyclopropylmethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
3-bromo-5-(cyclopropylmethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 382.26 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(cyclopropylmethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 162380639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).